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

• ChemBase编号: 693197
• 分子式: C21H19ClN6O2S
• 平均质量: 454.93256
• 单一同位素质量: 454.09787256
• SMILES: n1(c(nnc1CNC(=O)c1nonc1C)SCc1c(Cl)cccc1)Cc1ccccc1
• Canonical SMILES: Clc1ccccc1CSc1nnc(n1Cc1ccccc1)CNC(=O)c1nonc1C
• InChI: InChI=1S/C21H19ClN6O2S/c1-14-19(27-30-26-14)20(29)23-11-18-24-25-21(28(18)12-15-7-3-2-4-8-15)31-13-16-9-5-6-10-17(16)22/h2-10H,11-13H2,1H3,(H,23,29)
• InChIKey: JGNQMXRAXIYRFJ-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-methyl-1,2,5-oxadiazole-3-carboxamide
• IUPAC传统名: N-[(4-benzyl-5-{[(2-chlorophenyl)methyl]sulfanyl}-1,2,4-triazol-3-yl)methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide
• 别名: N-({4-benzyl-5-[(2-chlorobenzyl)thio]-4H-1,2,4-triazol-3-yl}methyl)-4-methyl-1,2,5-oxadiazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.561078
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.3576763
• LogD (pH = 7.4): 3.357675
• Log P: 3.357702
• 摩尔折射率: 122.9419 cm^3
• 极化性: 45.20978 Å^3
• 极化表面积: 98.73 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 3.15
• LOG S: -5.74
• 极化表面积: 98.73 Å^2
• 可自由旋转的化学键: 8