methyl[(4-propyl-4H-1,2,4-triazol-3-yl)methyl][(2,3,4-trifluorophenyl)methyl]amine

• ChemBase编号: 582949
• 分子式: C14H17F3N4
• 平均质量: 298.3067896
• 单一同位素质量: 298.14053122
• SMILES: c1(n(cnn1)CCC)CN(Cc1c(c(c(cc1)F)F)F)C
• Canonical SMILES: CCCn1cnnc1CN(Cc1ccc(c(c1F)F)F)C
• InChI: InChI=1S/C14H17F3N4/c1-3-6-21-9-18-19-12(21)8-20(2)7-10-4-5-11(15)14(17)13(10)16/h4-5,9H,3,6-8H2,1-2H3
• InChIKey: JUTQVWFUZVMPIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(4-propyl-4H-1,2,4-triazol-3-yl)methyl][(2,3,4-trifluorophenyl)methyl]amine
• IUPAC传统名: methyl[(4-propyl-1,2,4-triazol-3-yl)methyl][(2,3,4-trifluorophenyl)methyl]amine
• 别名: N-methyl-1-(4-propyl-4H-1,2,4-triazol-3-yl)-N-(2,3,4-trifluorobenzyl)methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.062087
• LogD (pH = 7.4): 2.1630216
• Log P: 2.1644726
• 摩尔折射率: 76.5298 cm^3
• 极化性: 27.477793 Å^3
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.54
• LOG S: -2.54
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 6