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

• ChemBase编号: 526484
• 分子式: C16H15FN4
• 平均质量: 282.3155032
• 单一同位素质量: 282.12807472
• SMILES: n1c(nn(c1CCc1cc(F)ccc1)C)c1ccncc1
• Canonical SMILES: Fc1cccc(c1)CCc1nc(nn1C)c1ccncc1
• InChI: InChI=1S/C16H15FN4/c1-21-15(6-5-12-3-2-4-14(17)11-12)19-16(20-21)13-7-9-18-10-8-13/h2-4,7-11H,5-6H2,1H3
• InChIKey: ICCUMELXOWPBQG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.374753
• LogD (pH = 7.4): 3.3760426
• Log P: 3.376059
• 摩尔折射率: 101.3697 cm^3
• 极化性: 30.163197 Å^3
• 极化表面积: 43.6 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: 0
• Log P: 2.82
• LOG S: -3.67
• 极化表面积: 43.6 Å^2
• 可自由旋转的化学键: 4