{[2-methyl-1-(2-methylpropyl)-1H-indol-3-yl]methyl}[1-(1-methyl-1H-1,2,4-triazol-5-yl)propyl]amine

• ChemBase编号: 500869
• 分子式: C20H29N5
• 平均质量: 339.47776
• 单一同位素质量: 339.24229595
• SMILES: n1(c(c(c2c1cccc2)CNC(c1ncnn1C)CC)C)CC(C)C
• Canonical SMILES: CCC(c1ncnn1C)NCc1c(C)n(c2c1cccc2)CC(C)C
• InChI: InChI=1S/C20H29N5/c1-6-18(20-22-13-23-24(20)5)21-11-17-15(4)25(12-14(2)3)19-10-8-7-9-16(17)19/h7-10,13-14,18,21H,6,11-12H2,1-5H3
• InChIKey: GDBBDRBHZHGNDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-methyl-1-(2-methylpropyl)-1H-indol-3-yl]methyl}[1-(1-methyl-1H-1,2,4-triazol-5-yl)propyl]amine
• IUPAC传统名: [1-(2-methyl-1,2,4-triazol-3-yl)propyl]({[2-methyl-1-(2-methylpropyl)indol-3-yl]methyl})amine
• 别名: N-[(1-isobutyl-2-methyl-1H-indol-3-yl)methyl]-1-(1-methyl-1H-1,2,4-triazol-5-yl)propan-1-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8937321
• LogD (pH = 7.4): 3.5412278
• Log P: 3.9281638
• 摩尔折射率: 115.2181 cm^3
• 极化性: 40.79206 Å^3
• 极化表面积: 47.67 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: 3
• 质子供体: 1
• Log P: 3.47
• LOG S: -3.63
• 极化表面积: 47.67 Å^2
• 可自由旋转的化学键: 7