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

• ChemBase编号: 677779
• 分子式: C17H20N6OS
• 平均质量: 356.4453
• 单一同位素质量: 356.14193029
• SMILES: n1(nc(cc1C)C)c1ccc(C(=O)NCCSc2nc(n[nH]2)C)cc1
• Canonical SMILES: Cc1n[nH]c(n1)SCCNC(=O)c1ccc(cc1)n1nc(cc1C)C
• InChI: InChI=1S/C17H20N6OS/c1-11-10-12(2)23(22-11)15-6-4-14(5-7-15)16(24)18-8-9-25-17-19-13(3)20-21-17/h4-7,10H,8-9H2,1-3H3,(H,18,24)(H,19,20,21)
• InChIKey: ZLKJMNVLHFCHRM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.357575
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.3919325
• LogD (pH = 7.4): 2.349749
• Log P: 2.3938468
• 摩尔折射率: 102.1463 cm^3
• 极化性: 37.80233 Å^3
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.32
• LOG S: -3.78
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 6