2-{1-[(2-methylphenyl)methyl]-5-[(pyrimidin-2-ylsulfanyl)methyl]-1H-1,2,4-triazol-3-yl}acetamide

• ChemBase编号: 594373
• 分子式: C17H18N6OS
• 平均质量: 354.42942
• 单一同位素质量: 354.12628023
• SMILES: n1(c(nc(n1)CC(=O)N)CSc1ncccn1)Cc1c(C)cccc1
• Canonical SMILES: NC(=O)Cc1nc(n(n1)Cc1ccccc1C)CSc1ncccn1
• InChI: InChI=1S/C17H18N6OS/c1-12-5-2-3-6-13(12)10-23-16(21-15(22-23)9-14(18)24)11-25-17-19-7-4-8-20-17/h2-8H,9-11H2,1H3,(H2,18,24)
• InChIKey: WLNVSVRSOIFUCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(2-methylphenyl)methyl]-5-[(pyrimidin-2-ylsulfanyl)methyl]-1H-1,2,4-triazol-3-yl}acetamide
• IUPAC传统名: 2-{1-[(2-methylphenyl)methyl]-5-[(pyrimidin-2-ylsulfanyl)methyl]-1,2,4-triazol-3-yl}acetamide
• 别名: 2-{1-(2-methylbenzyl)-5-[(pyrimidin-2-ylthio)methyl]-1H-1,2,4-triazol-3-yl}acetamide

理论计算性质

JChem

• Acid pKa: 15.239476
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3103247
• LogD (pH = 7.4): 2.3104043
• Log P: 2.3104053
• 摩尔折射率: 110.0364 cm^3
• 极化性: 36.998325 Å^3
• 极化表面积: 99.58 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.56
• LOG S: -3.12
• 极化表面积: 99.58 Å^2
• 可自由旋转的化学键: 7