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

• ChemBase编号: 459514
• 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(CC(C)C)C)C(=O)N1CCCC1
• Canonical SMILES: CC(CN(C1CCc2c(C1)c(nn2CC(C)C)C(=O)N1CCCC1)C)C
• InChI: InChI=1S/C21H36N4O/c1-15(2)13-23(5)17-8-9-19-18(12-17)20(22-25(19)14-16(3)4)21(26)24-10-6-7-11-24/h15-17H,6-14H2,1-5H3
• InChIKey: BFFGGJHLGILHNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N,1-bis(2-methylpropyl)-3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: N-methyl-N,1-bis(2-methylpropyl)-3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: N,1-diisobutyl-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): 0.095649205
• LogD (pH = 7.4): 1.2426109
• Log P: 3.5177283
• 摩尔折射率: 119.4006 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: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.73
• LOG S: -4.21
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4