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

• ChemBase编号: 382654
• 分子式: C26H27N5O4
• 平均质量: 473.52368
• 单一同位素质量: 473.20630437
• SMILES: c12c(nn(c1CCN(C2)C(=O)Cc1cc2c(OCO2)cc1)CC1CC1)C(=O)NCc1ncccc1
• Canonical SMILES: O=C(N1CCc2c(C1)c(nn2CC1CC1)C(=O)NCc1ccccn1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C26H27N5O4/c32-24(12-18-6-7-22-23(11-18)35-16-34-22)30-10-8-21-20(15-30)25(29-31(21)14-17-4-5-17)26(33)28-13-19-3-1-2-9-27-19/h1-3,6-7,9,11,17H,4-5,8,10,12-16H2,(H,28,33)
• InChIKey: OWVPJPKYQVWAMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(2H-1,3-benzodioxol-5-yl)acetyl]-1-(cyclopropylmethyl)-N-(pyridin-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 5-[2-(2H-1,3-benzodioxol-5-yl)acetyl]-1-(cyclopropylmethyl)-N-(pyridin-2-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 5-(1,3-benzodioxol-5-ylacetyl)-1-(cyclopropylmethyl)-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: 13.839204
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.5692056
• LogD (pH = 7.4): 1.5869436
• Log P: 1.587175
• 摩尔折射率: 139.0402 cm^3
• 极化性: 48.846504 Å^3
• 极化表面积: 98.58 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: 7
• 质子供体: 1
• Log P: 2.56
• LOG S: -5.72
• 极化表面积: 98.58 Å^2
• 可自由旋转的化学键: 7