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

• ChemBase编号: 633160
• 分子式: C24H24ClN5O3S
• 平均质量: 497.99706
• 单一同位素质量: 497.12883833
• SMILES: n1(c(nnc1CNC(=O)c1ccc(N2C(=O)CCC2)cc1)SCC(=C)Cl)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)n1c(CNC(=O)c2ccc(cc2)N2CCCC2=O)nnc1SCC(=C)Cl
• InChI: InChI=1S/C24H24ClN5O3S/c1-16(25)15-34-24-28-27-21(30(24)19-9-11-20(33-2)12-10-19)14-26-23(32)17-5-7-18(8-6-17)29-13-3-4-22(29)31/h5-12H,1,3-4,13-15H2,2H3,(H,26,32)
• InChIKey: BQWVZGKUXNRMOI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.657214
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8398035
• LogD (pH = 7.4): 2.839817
• Log P: 2.8398173
• 摩尔折射率: 145.789 cm^3
• 极化性: 51.353447 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: 3.38
• LOG S: -7.18
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 8