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

• ChemBase编号: 321730
• 分子式: C26H26ClFN4O3
• 平均质量: 496.9610432
• 单一同位素质量: 496.16774661
• SMILES: c12c(nn(c1CCN(C(=O)c1c(cc(cc1)F)Cl)C2)CCc1ccc(cc1)OC)C(=O)NC1CC1
• Canonical SMILES: COc1ccc(cc1)CCn1nc(c2c1CCN(C2)C(=O)c1ccc(cc1Cl)F)C(=O)NC1CC1
• InChI: InChI=1S/C26H26ClFN4O3/c1-35-19-7-2-16(3-8-19)10-13-32-23-11-12-31(26(34)20-9-4-17(28)14-22(20)27)15-21(23)24(30-32)25(33)29-18-5-6-18/h2-4,7-9,14,18H,5-6,10-13,15H2,1H3,(H,29,33)
• InChIKey: SQBKZXGLOQPPIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-chloro-4-fluorobenzoyl)-N-cyclopropyl-1-[2-(4-methoxyphenyl)ethyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 5-(2-chloro-4-fluorobenzoyl)-N-cyclopropyl-1-[2-(4-methoxyphenyl)ethyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 5-(2-chloro-4-fluorobenzoyl)-N-cyclopropyl-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): 3.6826997
• LogD (pH = 7.4): 3.6827004
• Log P: 3.6827004
• 摩尔折射率: 143.4096 cm^3
• 极化性: 49.2577 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: 3.58
• LOG S: -7.74
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 6