N-(1-ethyl-1H-1,2,4-triazol-3-yl)-3-(4-fluorophenyl)pyrrolidine-1-carboxamide

• ChemBase编号: 709819
• 分子式: C15H18FN5O
• 平均质量: 303.3347232
• 单一同位素质量: 303.14953844
• SMILES: c1(ncn(n1)CC)NC(=O)N1CC(c2ccc(cc2)F)CC1
• Canonical SMILES: CCn1cnc(n1)NC(=O)N1CCC(C1)c1ccc(cc1)F
• InChI: InChI=1S/C15H18FN5O/c1-2-21-10-17-14(19-21)18-15(22)20-8-7-12(9-20)11-3-5-13(16)6-4-11/h3-6,10,12H,2,7-9H2,1H3,(H,18,19,22)
• InChIKey: HNYQLCOLTBFLIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-ethyl-1H-1,2,4-triazol-3-yl)-3-(4-fluorophenyl)pyrrolidine-1-carboxamide
• IUPAC传统名: N-(1-ethyl-1,2,4-triazol-3-yl)-3-(4-fluorophenyl)pyrrolidine-1-carboxamide
• 别名: N-(1-ethyl-1H-1,2,4-triazol-3-yl)-3-(4-fluorophenyl)pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.642827
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.148973
• LogD (pH = 7.4): 2.1489499
• Log P: 2.1489735
• 摩尔折射率: 94.4872 cm^3
• 极化性: 29.989824 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.14
• LOG S: -3.24
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 3