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

• ChemBase编号: 531156
• 分子式: C21H25ClN4O3
• 平均质量: 416.9012
• 单一同位素质量: 416.16151836
• SMILES: c12c(nn(c1CCN(C2)Cc1c(cc2c(c1)OCO2)Cl)C)C(=O)NC1CCCC1
• Canonical SMILES: O=C(c1nn(c2c1CN(CC2)Cc1cc2OCOc2cc1Cl)C)NC1CCCC1
• InChI: InChI=1S/C21H25ClN4O3/c1-25-17-6-7-26(10-13-8-18-19(9-16(13)22)29-12-28-18)11-15(17)20(24-25)21(27)23-14-4-2-3-5-14/h8-9,14H,2-7,10-12H2,1H3,(H,23,27)
• InChIKey: HQVIEWWYIQZJRZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.227807
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2432952
• LogD (pH = 7.4): 2.8244395
• Log P: 2.8403106
• 摩尔折射率: 122.0022 cm^3
• 极化性: 42.275494 Å^3
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.02
• LOG S: -4.55
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 4