ethyl 4-[1-(cyclopropylmethyl)-3-[(1,3-thiazol-2-ylmethyl)carbamoyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]piperidine-1-carboxylate

• ChemBase ID: 355436
• Molecular Formular: C23H32N6O3S
• Molecular Mass: 472.60358
• Monoisotopic Mass: 472.22565991
• SMILES: c12c(nn(c1CCN(C2)C1CCN(C(=O)OCC)CC1)CC1CC1)C(=O)NCc1nccs1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)N1CCc2c(C1)c(nn2CC1CC1)C(=O)NCc1nccs1
• InChI: InChI=1S/C23H32N6O3S/c1-2-32-23(31)27-9-5-17(6-10-27)28-11-7-19-18(15-28)21(26-29(19)14-16-3-4-16)22(30)25-13-20-24-8-12-33-20/h8,12,16-17H,2-7,9-11,13-15H2,1H3,(H,25,30)
• InChIKey: IQHGDEUSKJHFKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-[1-(cyclopropylmethyl)-3-[(1,3-thiazol-2-ylmethyl)carbamoyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]piperidine-1-carboxylate
• IUPAC Traditional name: ethyl 4-[1-(cyclopropylmethyl)-3-[(1,3-thiazol-2-ylmethyl)carbamoyl]-4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]piperidine-1-carboxylate
• Synonyms: ethyl 4-(1-(cyclopropylmethyl)-3-{[(1,3-thiazol-2-ylmethyl)amino]carbonyl}-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl)-1-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.815345
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.0070058
• LogD (pH = 7.4): 0.6371913
• Log P: 1.0006666
• Molar Refractivity: 137.5892 cm^3
• Polarizability: 47.972946 Å^3
• Polar Surface Area: 92.59 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.47
• LOG S: -6.23
• Polar Surface Area: 92.59 Å^2
• Rotatable Bonds: 6