N-{[4-benzyl-5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl]methyl}-3-(3,5-dimethyl-1H-pyrazol-1-yl)benzamide

• ChemBase编号: 480235
• 分子式: C23H24N6OS
• 平均质量: 432.54126
• 单一同位素质量: 432.17323042
• SMILES: n1(c(nnc1CNC(=O)c1cc(n2nc(cc2C)C)ccc1)SC)Cc1ccccc1
• Canonical SMILES: CSc1nnc(n1Cc1ccccc1)CNC(=O)c1cccc(c1)n1nc(cc1C)C
• InChI: InChI=1S/C23H24N6OS/c1-16-12-17(2)29(27-16)20-11-7-10-19(13-20)22(30)24-14-21-25-26-23(31-3)28(21)15-18-8-5-4-6-9-18/h4-13H,14-15H2,1-3H3,(H,24,30)
• InChIKey: VYKCXSWSDQESMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-benzyl-5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl]methyl}-3-(3,5-dimethyl-1H-pyrazol-1-yl)benzamide
• IUPAC传统名: N-{[4-benzyl-5-(methylsulfanyl)-1,2,4-triazol-3-yl]methyl}-3-(3,5-dimethylpyrazol-1-yl)benzamide
• 别名: N-{[4-benzyl-5-(methylthio)-4H-1,2,4-triazol-3-yl]methyl}-3-(3,5-dimethyl-1H-pyrazol-1-yl)benzamide

理论计算性质

JChem

• Acid pKa: 14.988983
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4423046
• LogD (pH = 7.4): 3.4436295
• Log P: 3.4436464
• 摩尔折射率: 126.9881 cm^3
• 极化性: 47.39795 Å^3
• 极化表面积: 77.63 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: 6
• 质子供体: 1
• Log P: 2.63
• LOG S: -6.68
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 6