{[2,5-dimethyl-1-(4H-1,2,4-triazol-4-yl)-1H-pyrrol-3-yl]methyl}(propyl)(pyridin-3-ylmethyl)amine

• ChemBase编号: 697152
• 分子式: C18H24N6
• 平均质量: 324.42336
• 单一同位素质量: 324.2062448
• SMILES: n1(n2cnnc2)c(cc(c1C)CN(Cc1cnccc1)CCC)C
• Canonical SMILES: CCCN(Cc1cc(n(c1C)n1cnnc1)C)Cc1cccnc1
• InChI: InChI=1S/C18H24N6/c1-4-8-22(11-17-6-5-7-19-10-17)12-18-9-15(2)24(16(18)3)23-13-20-21-14-23/h5-7,9-10,13-14H,4,8,11-12H2,1-3H3
• InChIKey: WPGVEWQJWJFKHA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.17691
• LogD (pH = 7.4): -0.4449736
• Log P: 0.77669686
• 摩尔折射率: 101.8376 cm^3
• 极化性: 36.496925 Å^3
• 极化表面积: 51.77 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: 2.18
• LOG S: -1.12
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 7