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

• ChemBase ID: 371446
• Molecular Formular: C24H26N4O3S
• Molecular Mass: 450.55324
• Monoisotopic Mass: 450.17256171
• SMILES: c12c(nn(c1CCN(C(=O)c1cscc1)C2)CCc1ccc(cc1)OC)C(=O)NC1CC1
• Canonical SMILES: COc1ccc(cc1)CCn1nc(c2c1CCN(C2)C(=O)c1cscc1)C(=O)NC1CC1
• InChI: InChI=1S/C24H26N4O3S/c1-31-19-6-2-16(3-7-19)8-12-28-21-9-11-27(24(30)17-10-13-32-15-17)14-20(21)22(26-28)23(29)25-18-4-5-18/h2-3,6-7,10,13,15,18H,4-5,8-9,11-12,14H2,1H3,(H,25,29)
• InChIKey: ZZXJROXUPIGVGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.63
• LOG S: -6.64
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 6

JChem

• H Donor: 1
• LogD (pH = 5.5): 2.7163951
• LogD (pH = 7.4): 2.7163956
• Log P: 2.7163959
• Molar Refractivity: 135.4942 cm^3
• Polarizability: 46.330956 Å^3
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 14.105432
• H Acceptors: 4