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

• ChemBase编号: 703098
• 分子式: C26H28N4O3
• 平均质量: 444.52552
• 单一同位素质量: 444.21614078
• SMILES: c12c(nn(c1CCN(C2)C(=O)c1ccccc1)CCc1ccc(cc1)OC)C(=O)NC1CC1
• Canonical SMILES: COc1ccc(cc1)CCn1nc(c2c1CCN(C2)C(=O)c1ccccc1)C(=O)NC1CC1
• InChI: InChI=1S/C26H28N4O3/c1-33-21-11-7-18(8-12-21)13-16-30-23-14-15-29(26(32)19-5-3-2-4-6-19)17-22(23)24(28-30)25(31)27-20-9-10-20/h2-8,11-12,20H,9-10,13-17H2,1H3,(H,27,31)
• InChIKey: NBSIIVUYPRYXBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-benzoyl-N-cyclopropyl-1-[2-(4-methoxyphenyl)ethyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 5-benzoyl-N-cyclopropyl-1-[2-(4-methoxyphenyl)ethyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 5-benzoyl-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): 2.9359531
• LogD (pH = 7.4): 2.9359539
• Log P: 2.9359539
• 摩尔折射率: 138.3884 cm^3
• 极化性: 47.633015 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: 2.62
• LOG S: -6.62
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 6