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

• ChemBase编号: 363148
• 分子式: C26H31N5O2S
• 平均质量: 477.62164
• 单一同位素质量: 477.21984626
• SMILES: n1(c(nnc1CNC(=O)c1cc(N2C(=O)CCC2)ccc1)SCCc1ccccc1)CC(C)C
• Canonical SMILES: CC(Cn1c(CNC(=O)c2cccc(c2)N2CCCC2=O)nnc1SCCc1ccccc1)C
• InChI: InChI=1S/C26H31N5O2S/c1-19(2)18-31-23(28-29-26(31)34-15-13-20-8-4-3-5-9-20)17-27-25(33)21-10-6-11-22(16-21)30-14-7-12-24(30)32/h3-6,8-11,16,19H,7,12-15,17-18H2,1-2H3,(H,27,33)
• InChIKey: QOJKTNYUZVFGPM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.481514
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.7848332
• LogD (pH = 7.4): 3.7848618
• Log P: 3.7848623
• 摩尔折射率: 138.3078 cm^3
• 极化性: 51.92069 Å^3
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.67
• LOG S: -7.89
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 9