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

• ChemBase编号: 354629
• 分子式: C25H28ClN5O2S
• 平均质量: 498.04012
• 单一同位素质量: 497.16522384
• SMILES: n1(c(nnc1CNC(=O)c1cc(N2C(=O)CCC2)ccc1)SCc1c(Cl)cccc1)CC(C)C
• Canonical SMILES: CC(Cn1c(CNC(=O)c2cccc(c2)N2CCCC2=O)nnc1SCc1ccccc1Cl)C
• InChI: InChI=1S/C25H28ClN5O2S/c1-17(2)15-31-22(28-29-25(31)34-16-19-7-3-4-10-21(19)26)14-27-24(33)18-8-5-9-20(13-18)30-12-6-11-23(30)32/h3-5,7-10,13,17H,6,11-12,14-16H2,1-2H3,(H,27,33)
• InChIKey: VMQVYHNMPRYIRP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.480333
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.1002183
• LogD (pH = 7.4): 4.1002455
• Log P: 4.1002455
• 摩尔折射率: 138.3576 cm^3
• 极化性: 52.038364 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: 3.86
• LOG S: -7.84
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 8