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

• ChemBase编号: 448092
• 分子式: C24H26ClN5O4
• 平均质量: 483.94734
• 单一同位素质量: 483.16733202
• SMILES: c12c(nn(c1CCN(C2)Cc1c(cc2c(c1)OCO2)Cl)CCOC)C(=O)NCc1cnccc1
• Canonical SMILES: COCCn1nc(c2c1CCN(C2)Cc1cc2OCOc2cc1Cl)C(=O)NCc1cccnc1
• InChI: InChI=1S/C24H26ClN5O4/c1-32-8-7-30-20-4-6-29(13-17-9-21-22(10-19(17)25)34-15-33-21)14-18(20)23(28-30)24(31)27-12-16-3-2-5-26-11-16/h2-3,5,9-11H,4,6-8,12-15H2,1H3,(H,27,31)
• InChIKey: TWOFPXXPTUUFFF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.016079
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.2839334
• LogD (pH = 7.4): 1.9289324
• Log P: 1.945434
• 摩尔折射率: 139.0882 cm^3
• 极化性: 48.718403 Å^3
• 极化表面积: 90.74 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 1.95
• LOG S: -4.05
• 极化表面积: 90.74 Å^2
• 可自由旋转的化学键: 7