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

• ChemBase ID: 638613
• Molecular Formular: C23H25N5O3S
• Molecular Mass: 451.5413
• Monoisotopic Mass: 451.16781069
• SMILES: c12c(nn(c1CCN(C(=O)c1scnc1)C2)CCc1ccc(cc1)OC)C(=O)NC1CC1
• Canonical SMILES: COc1ccc(cc1)CCn1nc(c2c1CCN(C2)C(=O)c1cncs1)C(=O)NC1CC1
• InChI: InChI=1S/C23H25N5O3S/c1-31-17-6-2-15(3-7-17)8-11-28-19-9-10-27(23(30)20-12-24-14-32-20)13-18(19)21(26-28)22(29)25-16-4-5-16/h2-3,6-7,12,14,16H,4-5,8-11,13H2,1H3,(H,25,29)
• InChIKey: WZQOVVDWXBVCAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.105429
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.727181
• LogD (pH = 7.4): 1.727186
• Log P: 1.7271861
• Molar Refractivity: 133.3809 cm^3
• Polarizability: 45.49175 Å^3
• Polar Surface Area: 89.35 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.58
• LOG S: -5.91
• Polar Surface Area: 89.35 Å^2
• Rotatable Bonds: 6