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

• ChemBase编号: 745897
• 分子式: C18H32N4O
• 平均质量: 320.47288
• 单一同位素质量: 320.25761166
• SMILES: c1(c2c(n(n1)CC(C)C)CCC(C2)NCCCC)C(=O)N(C)C
• Canonical SMILES: CCCCNC1CCc2c(C1)c(nn2CC(C)C)C(=O)N(C)C
• InChI: InChI=1S/C18H32N4O/c1-6-7-10-19-14-8-9-16-15(11-14)17(18(23)21(4)5)20-22(16)12-13(2)3/h13-14,19H,6-12H2,1-5H3
• InChIKey: MMSZPFUXZVYVGW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.4046774
• LogD (pH = 7.4): 0.375499
• Log P: 2.8084788
• 摩尔折射率: 106.6943 cm^3
• 极化性: 36.318184 Å^3
• 极化表面积: 50.16 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: 4
• 质子供体: 1
• Log P: 1.69
• LOG S: -3.77
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4