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

• ChemBase编号: 342220
• 分子式: C26H27FN4O3
• 平均质量: 462.5159832
• 单一同位素质量: 462.20671896
• SMILES: c12c(nn(c1CCN(C2)C(=O)c1ccc(cc1)F)CCc1ccc(cc1)OC)C(=O)NC1CC1
• Canonical SMILES: COc1ccc(cc1)CCn1nc(c2c1CCN(C2)C(=O)c1ccc(cc1)F)C(=O)NC1CC1
• InChI: InChI=1S/C26H27FN4O3/c1-34-21-10-2-17(3-11-21)12-15-31-23-13-14-30(26(33)18-4-6-19(27)7-5-18)16-22(23)24(29-31)25(32)28-20-8-9-20/h2-7,10-11,20H,8-9,12-16H2,1H3,(H,28,32)
• InChIKey: OHKRYKBIQHCJPM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.105432
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.078655
• LogD (pH = 7.4): 3.0786557
• Log P: 3.0786557
• 摩尔折射率: 138.6048 cm^3
• 极化性: 47.324173 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

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.84
• LOG S: -6.99
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 6