{[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]methyl}(methyl)[(1-methyl-1H-indol-6-yl)methyl]amine

• ChemBase编号: 861307
• 分子式: C17H23N5O
• 平均质量: 313.39742
• 单一同位素质量: 313.19026038
• SMILES: c1(n(cnn1)CCOC)CN(Cc1cc2n(ccc2cc1)C)C
• Canonical SMILES: COCCn1cnnc1CN(Cc1ccc2c(c1)n(C)cc2)C
• InChI: InChI=1S/C17H23N5O/c1-20(12-17-19-18-13-22(17)8-9-23-3)11-14-4-5-15-6-7-21(2)16(15)10-14/h4-7,10,13H,8-9,11-12H2,1-3H3
• InChIKey: AKQUCZWYGWRSAS-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}(methyl)[(1-methyl-1H-indol-6-yl)methyl]amine
• IUPAC传统名: {[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl}(methyl)[(1-methylindol-6-yl)methyl]amine
• 别名: 1-[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]-N-methyl-N-[(1-methyl-1H-indol-6-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.1353569
• LogD (pH = 7.4): 1.0860871
• Log P: 1.1324991
• 摩尔折射率: 93.6347 cm^3
• 极化性: 36.009888 Å^3
• 极化表面积: 48.11 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: 1.79
• LOG S: -2.01
• 极化表面积: 48.11 Å^2
• 可自由旋转的化学键: 7