4-fluoro-N-{[3-methyl-1-(pyridin-2-yl)-1H-1,2,4-triazol-5-yl]methyl}aniline

• ChemBase编号: 566448
• 分子式: C15H14FN5
• 平均质量: 283.3035632
• 单一同位素质量: 283.12332369
• SMILES: n1(c(nc(n1)C)CNc1ccc(F)cc1)c1ncccc1
• Canonical SMILES: Fc1ccc(cc1)NCc1nc(nn1c1ccccn1)C
• InChI: InChI=1S/C15H14FN5/c1-11-19-15(10-18-13-7-5-12(16)6-8-13)21(20-11)14-4-2-3-9-17-14/h2-9,18H,10H2,1H3
• InChIKey: KNQMORHOGVZTHV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.709259
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8241935
• LogD (pH = 7.4): 2.825138
• Log P: 2.8251503
• 摩尔折射率: 80.7246 cm^3
• 极化性: 28.962757 Å^3
• 极化表面积: 55.63 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: 1.97
• LOG S: -2.95
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 4