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

• ChemBase编号: 836543
• 分子式: C22H23N5O3S
• 平均质量: 437.51472
• 单一同位素质量: 437.15216062
• SMILES: n1(c(nnc1CNC(=O)c1cc(N2C(=O)CCC2)ccc1)SC)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)n1c(CNC(=O)c2cccc(c2)N2CCCC2=O)nnc1SC
• InChI: InChI=1S/C22H23N5O3S/c1-30-18-10-8-16(9-11-18)27-19(24-25-22(27)31-2)14-23-21(29)15-5-3-6-17(13-15)26-12-4-7-20(26)28/h3,5-6,8-11,13H,4,7,12,14H2,1-2H3,(H,23,29)
• InChIKey: NODRIWRDKZADTP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.464542
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1314745
• LogD (pH = 7.4): 2.1314895
• Log P: 2.1314898
• 摩尔折射率: 131.7069 cm^3
• 极化性: 46.06944 Å^3
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.0
• LOG S: -6.05
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 5