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

• ChemBase编号: 470396
• 分子式: C28H26ClN5O2S
• 平均质量: 532.05634
• 单一同位素质量: 531.14957378
• SMILES: n1(c(nnc1CNC(=O)c1ccc(N2C(=O)CCC2)cc1)SCc1c(Cl)cccc1)Cc1ccccc1
• Canonical SMILES: O=C1CCCN1c1ccc(cc1)C(=O)NCc1nnc(n1Cc1ccccc1)SCc1ccccc1Cl
• InChI: InChI=1S/C28H26ClN5O2S/c29-24-10-5-4-9-22(24)19-37-28-32-31-25(34(28)18-20-7-2-1-3-8-20)17-30-27(36)21-12-14-23(15-13-21)33-16-6-11-26(33)35/h1-5,7-10,12-15H,6,11,16-19H2,(H,30,36)
• InChIKey: OQTNHMMBSMYTER-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.673338
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.58039
• LogD (pH = 7.4): 4.5804152
• Log P: 4.5804157
• 摩尔折射率: 149.226 cm^3
• 极化性: 56.09505 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: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.97
• LOG S: -7.54
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 9