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

• ChemBase编号: 543500
• 分子式: C25H27N5O3
• 平均质量: 445.51358
• 单一同位素质量: 445.21138975
• SMILES: c12c(nn(c1CCN(C2)C(=O)c1ncccc1)CCc1ccc(cc1)OC)C(=O)NC1CC1
• Canonical SMILES: COc1ccc(cc1)CCn1nc(c2c1CCN(C2)C(=O)c1ccccn1)C(=O)NC1CC1
• InChI: InChI=1S/C25H27N5O3/c1-33-19-9-5-17(6-10-19)11-15-30-22-12-14-29(25(32)21-4-2-3-13-26-21)16-20(22)23(28-30)24(31)27-18-7-8-18/h2-6,9-10,13,18H,7-8,11-12,14-16H2,1H3,(H,27,31)
• InChIKey: SPNIECODINPSCM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.105425
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1041157
• LogD (pH = 7.4): 2.1041315
• Log P: 2.1041317
• 摩尔折射率: 135.8595 cm^3
• 极化性: 46.755985 Å^3
• 极化表面积: 89.35 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: 6
• 质子供体: 1
• Log P: 1.52
• LOG S: -6.45
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 6