N-[(1R)-1-(4-fluorophenyl)ethyl]-3-(4-methyl-4H-1,2,4-triazol-3-yl)propanamide

• ChemBase编号: 741183
• 分子式: C14H17FN4O
• 平均质量: 276.3093832
• 单一同位素质量: 276.1386394
• SMILES: n1(c(nnc1)CCC(=O)N[C@@H](c1ccc(cc1)F)C)C
• Canonical SMILES: C[C@H](c1ccc(cc1)F)NC(=O)CCc1nncn1C
• InChI: InChI=1S/C14H17FN4O/c1-10(11-3-5-12(15)6-4-11)17-14(20)8-7-13-18-16-9-19(13)2/h3-6,9-10H,7-8H2,1-2H3,(H,17,20)/t10-/m1/s1
• InChIKey: IGOBMSXZQLJJAR-SNVBAGLBSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1R)-1-(4-fluorophenyl)ethyl]-3-(4-methyl-4H-1,2,4-triazol-3-yl)propanamide
• IUPAC传统名: N-[(1R)-1-(4-fluorophenyl)ethyl]-3-(4-methyl-1,2,4-triazol-3-yl)propanamide
• 别名: N-[(1R)-1-(4-fluorophenyl)ethyl]-3-(4-methyl-4H-1,2,4-triazol-3-yl)propanamide

理论计算性质

JChem

• Acid pKa: 14.457613
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7662373
• LogD (pH = 7.4): 0.766409
• Log P: 0.7664112
• 摩尔折射率: 75.4264 cm^3
• 极化性: 27.729338 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.62
• LOG S: -1.75
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5