N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-1-(4-fluorophenyl)cyclopropane-1-carboxamide

• ChemBase编号: 352533
• 分子式: C15H16FN3OS
• 平均质量: 305.3704432
• 单一同位素质量: 305.09981137
• SMILES: C1(CC1)(C(=O)NCc1nnc(s1)CC)c1ccc(cc1)F
• Canonical SMILES: CCc1nnc(s1)CNC(=O)C1(CC1)c1ccc(cc1)F
• InChI: InChI=1S/C15H16FN3OS/c1-2-12-18-19-13(21-12)9-17-14(20)15(7-8-15)10-3-5-11(16)6-4-10/h3-6H,2,7-9H2,1H3,(H,17,20)
• InChIKey: CRUYMVAXXBULNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-1-(4-fluorophenyl)cyclopropane-1-carboxamide
• IUPAC传统名: N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-1-(4-fluorophenyl)cyclopropane-1-carboxamide
• 别名: N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-1-(4-fluorophenyl)cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 12.086694
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2019885
• LogD (pH = 7.4): 2.2019825
• Log P: 2.2019904
• 摩尔折射率: 79.9126 cm^3
• 极化性: 29.850416 Å^3
• 极化表面积: 54.88 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: 1.52
• LOG S: -2.73
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 5