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

• ChemBase编号: 322651
• 分子式: C19H26N6
• 平均质量: 338.44994
• 单一同位素质量: 338.22189486
• SMILES: n1(n2cnnc2)c(cc(c1C)CN(Cc1ncccc1)CC(C)C)C
• Canonical SMILES: CC(CN(Cc1cc(n(c1C)n1cnnc1)C)Cc1ccccn1)C
• InChI: InChI=1S/C19H26N6/c1-15(2)10-23(12-19-7-5-6-8-20-19)11-18-9-16(3)25(17(18)4)24-13-21-22-14-24/h5-9,13-15H,10-12H2,1-4H3
• InChIKey: LFCUNGTZFUPCNW-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}(2-methylpropyl)(pyridin-2-ylmethyl)amine
• IUPAC传统名: {[2,5-dimethyl-1-(1,2,4-triazol-4-yl)pyrrol-3-yl]methyl}(2-methylpropyl)(pyridin-2-ylmethyl)amine
• 别名: N-{[2,5-dimethyl-1-(4H-1,2,4-triazol-4-yl)-1H-pyrrol-3-yl]methyl}-2-methyl-N-(pyridin-2-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): -1.2920521
• LogD (pH = 7.4): 0.4764396
• Log P: 1.2231416
• 摩尔折射率: 105.787 cm^3
• 极化性: 38.34094 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: 2.58
• LOG S: -1.56
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 7