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

• ChemBase编号: 580948
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: c12c(nn(c1CCN(C2)C(=O)COc1ccccc1)C)C(=O)NC1CCCC1
• Canonical SMILES: O=C(N1CCc2c(C1)c(nn2C)C(=O)NC1CCCC1)COc1ccccc1
• InChI: InChI=1S/C21H26N4O3/c1-24-18-11-12-25(19(26)14-28-16-9-3-2-4-10-16)13-17(18)20(23-24)21(27)22-15-7-5-6-8-15/h2-4,9-10,15H,5-8,11-14H2,1H3,(H,22,27)
• InChIKey: WYSQJHBYUTVQAK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.110812
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6323565
• LogD (pH = 7.4): 1.6323572
• Log P: 1.6323572
• 摩尔折射率: 117.0512 cm^3
• 极化性: 40.1945 Å^3
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.47
• LOG S: -4.87
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 5