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

• ChemBase编号: 354010
• 分子式: C26H27ClN4O3
• 平均质量: 478.97058
• 单一同位素质量: 478.17716842
• SMILES: c12c(nn(c1CCN(C2)C(=O)c1cc(Cl)ccc1)CCc1ccc(cc1)OC)C(=O)NC1CC1
• Canonical SMILES: COc1ccc(cc1)CCn1nc(c2c1CCN(C2)C(=O)c1cccc(c1)Cl)C(=O)NC1CC1
• InChI: InChI=1S/C26H27ClN4O3/c1-34-21-9-5-17(6-10-21)11-14-31-23-12-13-30(26(33)18-3-2-4-19(27)15-18)16-22(23)24(29-31)25(32)28-20-7-8-20/h2-6,9-10,15,20H,7-8,11-14,16H2,1H3,(H,28,32)
• InChIKey: UBKHGCIDLUMFBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-chlorobenzoyl)-N-cyclopropyl-1-[2-(4-methoxyphenyl)ethyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 5-(3-chlorobenzoyl)-N-cyclopropyl-1-[2-(4-methoxyphenyl)ethyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 5-(3-chlorobenzoyl)-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): 3.5399978
• LogD (pH = 7.4): 3.5399985
• Log P: 3.5399985
• 摩尔折射率: 143.1932 cm^3
• 极化性: 49.522263 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: 3.41
• LOG S: -7.37
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 6