4-[1-(2-fluorophenyl)-3-(1-phenylcyclopropyl)-1H-1,2,4-triazol-5-yl]butanamide

• ChemBase编号: 650932
• 分子式: C21H21FN4O
• 平均质量: 364.4160432
• 单一同位素质量: 364.16993953
• SMILES: c1(nn(c(n1)CCCC(=O)N)c1c(F)cccc1)C1(CC1)c1ccccc1
• Canonical SMILES: NC(=O)CCCc1nc(nn1c1ccccc1F)C1(CC1)c1ccccc1
• InChI: InChI=1S/C21H21FN4O/c22-16-9-4-5-10-17(16)26-19(12-6-11-18(23)27)24-20(25-26)21(13-14-21)15-7-2-1-3-8-15/h1-5,7-10H,6,11-14H2,(H2,23,27)
• InChIKey: SDJFLHFKJIGLHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(2-fluorophenyl)-3-(1-phenylcyclopropyl)-1H-1,2,4-triazol-5-yl]butanamide
• IUPAC传统名: 4-[2-(2-fluorophenyl)-5-(1-phenylcyclopropyl)-1,2,4-triazol-3-yl]butanamide
• 别名: 4-[1-(2-fluorophenyl)-3-(1-phenylcyclopropyl)-1H-1,2,4-triazol-5-yl]butanamide

理论计算性质

JChem

• Acid pKa: 15.264636
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.077513
• LogD (pH = 7.4): 4.077527
• Log P: 4.0775275
• 摩尔折射率: 112.6814 cm^3
• 极化性: 39.05845 Å^3
• 极化表面积: 73.8 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.94
• LOG S: -4.37
• 极化表面积: 73.8 Å^2
• 可自由旋转的化学键: 7