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

• ChemBase编号: 371446
• 分子式: C24H26N4O3S
• 平均质量: 450.55324
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-[2-(4-methoxyphenyl)ethyl]-5-(thiophene-3-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: N-cyclopropyl-1-[2-(4-methoxyphenyl)ethyl]-5-(thiophene-3-carbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: N-cyclopropyl-1-[2-(4-methoxyphenyl)ethyl]-5-(3-thienylcarbonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.63
• LOG S: -6.64
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 6

JChem

• 质子供体: 1
• LogD (pH = 5.5): 2.7163951
• LogD (pH = 7.4): 2.7163956
• Log P: 2.7163959
• 摩尔折射率: 135.4942 cm^3
• 极化性: 46.330956 Å^3
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 14.105432
• 质子受体: 4