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

• ChemBase编号: 541161
• 分子式: C24H26FN5O3S
• 平均质量: 483.5583432
• 单一同位素质量: 483.17403894
• SMILES: n1(c(nnc1SCCOc1ccc(F)cc1)C(NC(=O)c1cc(N2C(=O)CCC2)ccc1)C)C
• Canonical SMILES: Fc1ccc(cc1)OCCSc1nnc(n1C)C(NC(=O)c1cccc(c1)N1CCCC1=O)C
• InChI: InChI=1S/C24H26FN5O3S/c1-16(26-23(32)17-5-3-6-19(15-17)30-12-4-7-21(30)31)22-27-28-24(29(22)2)34-14-13-33-20-10-8-18(25)9-11-20/h3,5-6,8-11,15-16H,4,7,12-14H2,1-2H3,(H,26,32)
• InChIKey: XODNYEUGFKVWJV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.583217
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.727007
• LogD (pH = 7.4): 2.7270327
• Log P: 2.7270331
• 摩尔折射率: 130.6125 cm^3
• 极化性: 48.709995 Å^3
• 极化表面积: 89.35 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: 6
• 质子供体: 1
• Log P: 2.48
• LOG S: -7.39
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 9