1-(cyclopropylmethyl)-5-(3-phenoxypropanoyl)-N-(pyridin-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 754935
• 分子式: C26H29N5O3
• 平均质量: 459.54016
• 单一同位素质量: 459.22703981
• SMILES: c12c(nn(c1CCN(C2)C(=O)CCOc1ccccc1)CC1CC1)C(=O)NCc1ncccc1
• Canonical SMILES: O=C(N1CCc2c(C1)c(nn2CC1CC1)C(=O)NCc1ccccn1)CCOc1ccccc1
• InChI: InChI=1S/C26H29N5O3/c32-24(12-15-34-21-7-2-1-3-8-21)30-14-11-23-22(18-30)25(29-31(23)17-19-9-10-19)26(33)28-16-20-6-4-5-13-27-20/h1-8,13,19H,9-12,14-18H2,(H,28,33)
• InChIKey: GUAPWRQUBSSMQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-5-(3-phenoxypropanoyl)-N-(pyridin-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 1-(cyclopropylmethyl)-5-(3-phenoxypropanoyl)-N-(pyridin-2-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 1-(cyclopropylmethyl)-5-(3-phenoxypropanoyl)-N-(2-pyridinylmethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.839206
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8655486
• LogD (pH = 7.4): 1.8832866
• Log P: 1.883518
• 摩尔折射率: 139.2129 cm^3
• 极化性: 48.877308 Å^3
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.72
• LOG S: -6.22
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 9