N-cyclopropyl-5-(1H-imidazol-2-ylmethyl)-1-[2-(4-methoxyphenyl)ethyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase ID: 717003
• Molecular Formular: C23H28N6O2
• Molecular Mass: 420.50742
• Monoisotopic Mass: 420.22737417
• SMILES: c12c(nn(c1CCN(C2)Cc1ncc[nH]1)CCc1ccc(cc1)OC)C(=O)NC1CC1
• Canonical SMILES: COc1ccc(cc1)CCn1nc(c2c1CCN(C2)Cc1ncc[nH]1)C(=O)NC1CC1
• InChI: InChI=1S/C23H28N6O2/c1-31-18-6-2-16(3-7-18)8-13-29-20-9-12-28(15-21-24-10-11-25-21)14-19(20)22(27-29)23(30)26-17-4-5-17/h2-3,6-7,10-11,17H,4-5,8-9,12-15H2,1H3,(H,24,25)(H,26,30)
• InChIKey: ICTRZVPRQQMCFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-5-(1H-imidazol-2-ylmethyl)-1-[2-(4-methoxyphenyl)ethyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC Traditional name: N-cyclopropyl-5-(1H-imidazol-2-ylmethyl)-1-[2-(4-methoxyphenyl)ethyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• Synonyms: N-cyclopropyl-5-(1H-imidazol-2-ylmethyl)-1-[2-(4-methoxyphenyl)ethyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.607493
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.85458946
• LogD (pH = 7.4): 1.5055106
• Log P: 1.5340546
• Molar Refractivity: 130.3411 cm^3
• Polarizability: 44.908356 Å^3
• Polar Surface Area: 88.07 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.4
• LOG S: -4.71
• Polar Surface Area: 88.07 Å^2
• Rotatable Bonds: 7