2-[1-(4-fluorophenyl)-3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]pyrrolidine-1-carboxamide

• ChemBase编号: 787689
• 分子式: C21H22FN5O
• 平均质量: 379.4306832
• 单一同位素质量: 379.18083857
• SMILES: c1(n(nc(n1)CCc1ccccc1)c1ccc(cc1)F)C1N(C(=O)N)CCC1
• Canonical SMILES: Fc1ccc(cc1)n1nc(nc1C1CCCN1C(=O)N)CCc1ccccc1
• InChI: InChI=1S/C21H22FN5O/c22-16-9-11-17(12-10-16)27-20(18-7-4-14-26(18)21(23)28)24-19(25-27)13-8-15-5-2-1-3-6-15/h1-3,5-6,9-12,18H,4,7-8,13-14H2,(H2,23,28)
• InChIKey: MXTNAFGLBBAIHE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.805067
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.9007854
• LogD (pH = 7.4): 3.9007962
• Log P: 3.9007962
• 摩尔折射率: 105.8614 cm^3
• 极化性: 40.12066 Å^3
• 极化表面积: 77.04 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: 2.35
• LOG S: -3.97
• 极化表面积: 77.04 Å^2
• 可自由旋转的化学键: 5