N-(2-{5-[(2-chloroprop-2-en-1-yl)sulfanyl]-4-(4-fluorophenyl)-4H-1,2,4-triazol-3-yl}ethyl)-4-(2-oxopyrrolidin-1-yl)benzamide

• ChemBase编号: 350323
• 分子式: C24H23ClFN5O2S
• 平均质量: 499.9881232
• 单一同位素质量: 499.1245019
• SMILES: n1(c(nnc1CCNC(=O)c1ccc(N2C(=O)CCC2)cc1)SCC(=C)Cl)c1ccc(cc1)F
• Canonical SMILES: ClC(=C)CSc1nnc(n1c1ccc(cc1)F)CCNC(=O)c1ccc(cc1)N1CCCC1=O
• InChI: InChI=1S/C24H23ClFN5O2S/c1-16(25)15-34-24-29-28-21(31(24)20-10-6-18(26)7-11-20)12-13-27-23(33)17-4-8-19(9-5-17)30-14-2-3-22(30)32/h4-11H,1-3,12-15H2,(H,27,33)
• InChIKey: PKHLKTUUSVBELW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{5-[(2-chloroprop-2-en-1-yl)sulfanyl]-4-(4-fluorophenyl)-4H-1,2,4-triazol-3-yl}ethyl)-4-(2-oxopyrrolidin-1-yl)benzamide
• IUPAC传统名: N-(2-{5-[(2-chloroprop-2-en-1-yl)sulfanyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl}ethyl)-4-(2-oxopyrrolidin-1-yl)benzamide
• 别名: N-{2-[5-[(2-chloro-2-propen-1-yl)thio]-4-(4-fluorophenyl)-4H-1,2,4-triazol-3-yl]ethyl}-4-(2-oxo-1-pyrrolidinyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.858054
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3771772
• LogD (pH = 7.4): 3.377203
• Log P: 3.3772032
• 摩尔折射率: 144.2416 cm^3
• 极化性: 50.358 Å^3
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.42
• LOG S: -7.96
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 9