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

• ChemBase编号: 781428
• 分子式: C19H34N4O
• 平均质量: 334.49946
• 单一同位素质量: 334.27326173
• SMILES: c1(c2c(n(n1)CC(C)C)CCC(C2)N(CCCC)C)C(=O)N(C)C
• Canonical SMILES: CCCCN(C1CCc2c(C1)c(nn2CC(C)C)C(=O)N(C)C)C
• InChI: InChI=1S/C19H34N4O/c1-7-8-11-22(6)15-9-10-17-16(12-15)18(19(24)21(4)5)20-23(17)13-14(2)3/h14-15H,7-13H2,1-6H3
• InChIKey: FHJUGWCAEXSXGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[butyl(methyl)amino]-N,N-dimethyl-1-(2-methylpropyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: 5-[butyl(methyl)amino]-N,N-dimethyl-1-(2-methylpropyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 5-[butyl(methyl)amino]-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: 0
• LogD (pH = 5.5): -0.1766709
• LogD (pH = 7.4): 1.1564051
• Log P: 3.1915267
• 摩尔折射率: 111.989 cm^3
• 极化性: 38.15995 Å^3
• 极化表面积: 41.37 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: 0
• Log P: 2.23
• LOG S: -3.33
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4