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

• ChemBase编号: 378015
• 分子式: C19H30N4O3
• 平均质量: 362.4665
• 单一同位素质量: 362.23179084
• SMILES: c12c(nn(c1CCN(C2)C(=O)COC)CC(C)C)C(=O)NC1CCCC1
• Canonical SMILES: COCC(=O)N1CCc2c(C1)c(nn2CC(C)C)C(=O)NC1CCCC1
• InChI: InChI=1S/C19H30N4O3/c1-13(2)10-23-16-8-9-22(17(24)12-26-3)11-15(16)18(21-23)19(25)20-14-6-4-5-7-14/h13-14H,4-12H2,1-3H3,(H,20,25)
• InChIKey: MATWWLVJODPTKB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.105642
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1856346
• LogD (pH = 7.4): 1.1856352
• Log P: 1.1856353
• 摩尔折射率: 111.2867 cm^3
• 极化性: 37.9978 Å^3
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.06
• LOG S: -3.79
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 4