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

• ChemBase编号: 712674
• 分子式: C18H21N5OS
• 平均质量: 355.45724
• 单一同位素质量: 355.14668132
• SMILES: n1(nc(c(c1C)CC(=O)NCCc1nnc(s1)C)C)c1ccccc1
• Canonical SMILES: O=C(Cc1c(C)nn(c1C)c1ccccc1)NCCc1nnc(s1)C
• InChI: InChI=1S/C18H21N5OS/c1-12-16(13(2)23(22-12)15-7-5-4-6-8-15)11-17(24)19-10-9-18-21-20-14(3)25-18/h4-8H,9-11H2,1-3H3,(H,19,24)
• InChIKey: RPIWVJWUTIYJQK-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-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]acetamide
• IUPAC传统名: 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]acetamide
• 别名: 2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.061534
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3763359
• LogD (pH = 7.4): 1.3772292
• Log P: 1.3772407
• 摩尔折射率: 100.5983 cm^3
• 极化性: 37.773308 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.48
• LOG S: -3.06
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 6