{[3-cyclopropyl-1-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]methyl}(methyl)amine

• ChemBase编号: 469466
• 分子式: C13H15FN4
• 平均质量: 246.2834032
• 单一同位素质量: 246.12807472
• SMILES: n1n(c(nc1C1CC1)CNC)c1ccc(cc1)F
• Canonical SMILES: CNCc1nc(nn1c1ccc(cc1)F)C1CC1
• InChI: InChI=1S/C13H15FN4/c1-15-8-12-16-13(9-2-3-9)17-18(12)11-6-4-10(14)5-7-11/h4-7,9,15H,2-3,8H2,1H3
• InChIKey: BJYPCUGZLOTVBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-cyclopropyl-1-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]methyl}(methyl)amine
• IUPAC传统名: {[5-cyclopropyl-2-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl}(methyl)amine
• 别名: 1-[3-cyclopropyl-1-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.22178957
• LogD (pH = 7.4): 1.9180517
• Log P: 2.3893108
• 摩尔折射率: 68.4088 cm^3
• 极化性: 26.097546 Å^3
• 极化表面积: 42.74 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.35
• LOG S: -1.14
• 极化表面积: 42.74 Å^2
• 可自由旋转的化学键: 4