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

• ChemBase编号: 650742
• 分子式: C24H34N4O
• 平均质量: 394.55296
• 单一同位素质量: 394.27326173
• SMILES: c1(c2c(n(n1)C)CCC(C2)N(Cc1ccccc1)CCCC)C(=O)N1CCCC1
• Canonical SMILES: CCCCN(C1CCc2c(C1)c(nn2C)C(=O)N1CCCC1)Cc1ccccc1
• InChI: InChI=1S/C24H34N4O/c1-3-4-14-28(18-19-10-6-5-7-11-19)20-12-13-22-21(17-20)23(25-26(22)2)24(29)27-15-8-9-16-27/h5-7,10-11,20H,3-4,8-9,12-18H2,1-2H3
• InChIKey: CTUSDMXXYXMXIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-N-butyl-1-methyl-3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: N-benzyl-N-butyl-1-methyl-3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: N-benzyl-N-butyl-1-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): 0.63563997
• LogD (pH = 7.4): 1.6774856
• Log P: 4.077494
• 摩尔折射率: 130.3984 cm^3
• 极化性: 45.187454 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: 3.36
• LOG S: -5.15
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5