5-{methyl[2-(methylcarbamoyl)ethyl]amino}-1-(2-methylpropyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid

• ChemBase编号: 819535
• 分子式: C17H28N4O3
• 平均质量: 336.42922
• 单一同位素质量: 336.21614078
• SMILES: c12c(nn(c1CCC(C2)N(CCC(=O)NC)C)CC(C)C)C(=O)O
• Canonical SMILES: CNC(=O)CCN(C1CCc2c(C1)c(nn2CC(C)C)C(=O)O)C
• InChI: InChI=1S/C17H28N4O3/c1-11(2)10-21-14-6-5-12(20(4)8-7-15(22)18-3)9-13(14)16(19-21)17(23)24/h11-12H,5-10H2,1-4H3,(H,18,22)(H,23,24)
• InChIKey: GANHMTKUBMCOGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{methyl[2-(methylcarbamoyl)ethyl]amino}-1-(2-methylpropyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid
• IUPAC传统名: 5-{methyl[2-(methylcarbamoyl)ethyl]amino}-1-(2-methylpropyl)-4,5,6,7-tetrahydroindazole-3-carboxylic acid
• 别名: 1-isobutyl-5-{methyl[3-(methylamino)-3-oxopropyl]amino}-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid (non-preferred name)

理论计算性质

JChem

• Acid pKa: 2.989663
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.3729323
• LogD (pH = 7.4): -1.3757355
• Log P: -1.3722805
• 摩尔折射率: 104.0027 cm^3
• 极化性: 35.221077 Å^3
• 极化表面积: 87.46 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: 5
• 质子供体: 2
• Log P: 0.76
• LOG S: -2.3
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 7