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

• ChemBase编号: 834643
• 分子式: C18H22N6OS
• 平均质量: 370.47188
• 单一同位素质量: 370.15758035
• SMILES: n1(nc(c(c1C)CC(=O)NCCSc1nc(n[nH]1)C)C)c1ccccc1
• Canonical SMILES: O=C(Cc1c(C)nn(c1C)c1ccccc1)NCCSc1[nH]nc(n1)C
• InChI: InChI=1S/C18H22N6OS/c1-12-16(13(2)24(23-12)15-7-5-4-6-8-15)11-17(25)19-9-10-26-18-20-14(3)21-22-18/h4-8H,9-11H2,1-3H3,(H,19,25)(H,20,21,22)
• InChIKey: GUKMFPIDRYLVJI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.357576
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.4688332
• LogD (pH = 7.4): 2.426242
• Log P: 2.4703348
• 摩尔折射率: 106.1977 cm^3
• 极化性: 39.854813 Å^3
• 极化表面积: 88.49 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: 4
• 质子供体: 2
• Log P: 2.0
• LOG S: -3.61
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 7