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

• ChemBase编号: 322140
• 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)C1OCCC1)CCc1ccccc1)C(=O)NCc1ncccc1
• Canonical SMILES: O=C(N1CCc2c(C1)c(nn2CCc1ccccc1)C(=O)NCc1ccccn1)C1CCCO1
• InChI: InChI=1S/C26H29N5O3/c32-25(28-17-20-9-4-5-13-27-20)24-21-18-30(26(33)23-10-6-16-34-23)14-12-22(21)31(29-24)15-11-19-7-2-1-3-8-19/h1-5,7-9,13,23H,6,10-12,14-18H2,(H,28,32)
• InChIKey: LBSXWRLJOQGISS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.839112
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7878217
• LogD (pH = 7.4): 1.8055595
• Log P: 1.8057909
• 摩尔折射率: 139.7167 cm^3
• 极化性: 48.81569 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: 1.29
• LOG S: -5.46
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 7