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

• ChemBase编号: 408092
• 分子式: C20H34N4O
• 平均质量: 346.51016
• 单一同位素质量: 346.27326173
• SMILES: c1(c2c(n(n1)CC(C)C)CCC(C2)N(CC(=C)C)CC)C(=O)N(C)C
• Canonical SMILES: CCN(C1CCc2c(C1)c(nn2CC(C)C)C(=O)N(C)C)CC(=C)C
• InChI: InChI=1S/C20H34N4O/c1-8-23(12-14(2)3)16-9-10-18-17(11-16)19(20(25)22(6)7)21-24(18)13-15(4)5/h15-16H,2,8-13H2,1,3-7H3
• InChIKey: GPUGEFQPGSXQJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[ethyl(2-methylprop-2-en-1-yl)amino]-N,N-dimethyl-1-(2-methylpropyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: 5-[ethyl(2-methylprop-2-en-1-yl)amino]-N,N-dimethyl-1-(2-methylpropyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 5-[ethyl(2-methyl-2-propen-1-yl)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): -0.041528888
• LogD (pH = 7.4): 1.5110966
• Log P: 3.1990466
• 摩尔折射率: 116.3087 cm^3
• 极化性: 39.76176 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: 2.34
• LOG S: -3.22
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5