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

• ChemBase编号: 575839
• 分子式: C20H29N5O
• 平均质量: 355.47716
• 单一同位素质量: 355.23721057
• SMILES: n1(c(c(c2c1cccc2)CNCc1n(cnn1)CCOC)C)CC(C)C
• Canonical SMILES: COCCn1cnnc1CNCc1c2ccccc2n(c1C)CC(C)C
• InChI: InChI=1S/C20H29N5O/c1-15(2)13-25-16(3)18(17-7-5-6-8-19(17)25)11-21-12-20-23-22-14-24(20)9-10-26-4/h5-8,14-15,21H,9-13H2,1-4H3
• InChIKey: LAOYPCBZASVJJL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子供体: 1
• Log P: 1.44
• LOG S: -2.02
• 极化表面积: 56.9 Å^2
• 可自由旋转的化学键: 9
• 质子受体: 4

JChem

• LogD (pH = 5.5): 0.3482613
• LogD (pH = 7.4): 1.9136951
• Log P: 2.1933157
• 摩尔折射率: 107.2339 cm^3
• 极化性: 41.46442 Å^3
• 极化表面积: 56.9 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 1