N-butyl-N-methyl-1-(2-methylpropyl)-3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

• ChemBase编号: 445644
• 分子式: C21H36N4O
• 平均质量: 360.53674
• 单一同位素质量: 360.28891179
• SMILES: c1(c2c(n(n1)CC(C)C)CCC(C2)N(CCCC)C)C(=O)N1CCCC1
• Canonical SMILES: CCCCN(C1CCc2c(C1)c(nn2CC(C)C)C(=O)N1CCCC1)C
• InChI: InChI=1S/C21H36N4O/c1-5-6-11-23(4)17-9-10-19-18(14-17)20(22-25(19)15-16(2)3)21(26)24-12-7-8-13-24/h16-17H,5-15H2,1-4H3
• InChIKey: ITCMBFBEEBKGAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-N-methyl-1-(2-methylpropyl)-3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: N-butyl-N-methyl-1-(2-methylpropyl)-3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: N-butyl-1-isobutyl-N-methyl-3-(1-pyrrolidinylcarbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.22916605
• LogD (pH = 7.4): 1.5623455
• Log P: 3.5973241
• 摩尔折射率: 119.53 cm^3
• 极化性: 41.114773 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: 2.86
• LOG S: -4.12
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4