N,1-dimethyl-5-[(2-methylpropyl)amino]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 519065
• 分子式: C14H24N4O
• 平均质量: 264.36656
• 单一同位素质量: 264.19501141
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCC(C)C)C(=O)NC
• Canonical SMILES: CNC(=O)c1nn(c2c1CC(NCC(C)C)CC2)C
• InChI: InChI=1S/C14H24N4O/c1-9(2)8-16-10-5-6-12-11(7-10)13(14(19)15-3)17-18(12)4/h9-10,16H,5-8H2,1-4H3,(H,15,19)
• InChIKey: JFAGZWMFNJJBOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,1-dimethyl-5-[(2-methylpropyl)amino]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: N,1-dimethyl-5-[(2-methylpropyl)amino]-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 5-(isobutylamino)-N,1-dimethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.193255
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.9598933
• LogD (pH = 7.4): -1.2847866
• Log P: 1.2609037
• 摩尔折射率: 87.924 cm^3
• 极化性: 28.957163 Å^3
• 极化表面积: 58.95 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: 4
• 质子供体: 2
• Log P: 1.01
• LOG S: -2.97
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 3