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

• ChemBase编号: 487968
• 分子式: C18H19N5OS
• 平均质量: 353.44136
• 单一同位素质量: 353.13103125
• SMILES: n1(c(nnc1CNC(=O)c1ccc(cc1)C)SCc1ncccc1)C
• Canonical SMILES: Cc1ccc(cc1)C(=O)NCc1nnc(n1C)SCc1ccccn1
• InChI: InChI=1S/C18H19N5OS/c1-13-6-8-14(9-7-13)17(24)20-11-16-21-22-18(23(16)2)25-12-15-5-3-4-10-19-15/h3-10H,11-12H2,1-2H3,(H,20,24)
• InChIKey: ICKHJEJUIOWQKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-N-({4-methyl-5-[(pyridin-2-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl}methyl)benzamide
• IUPAC传统名: 4-methyl-N-({4-methyl-5-[(pyridin-2-ylmethyl)sulfanyl]-1,2,4-triazol-3-yl}methyl)benzamide
• 别名: 4-methyl-N-({4-methyl-5-[(2-pyridinylmethyl)thio]-4H-1,2,4-triazol-3-yl}methyl)benzamide

理论计算性质

JChem

• LogD (pH = 5.5): 2.0689683
• LogD (pH = 7.4): 2.0924747
• Log P: 2.0927835
• 摩尔折射率: 101.3949 cm^3
• 极化性: 37.664875 Å^3
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.054331
• 质子受体: 4
• 质子供体: 1

Provided by Chembridge

• Log P: 0.57
• LOG S: -5.93
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1