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

• ChemBase编号: 526868
• 分子式: C19H22N4OS
• 平均质量: 354.46918
• 单一同位素质量: 354.15143234
• SMILES: n1(nc(c(c1C)CC(=O)NCCc1nc(cs1)C)C)c1ccccc1
• Canonical SMILES: O=C(Cc1c(C)nn(c1C)c1ccccc1)NCCc1scc(n1)C
• InChI: InChI=1S/C19H22N4OS/c1-13-12-25-19(21-13)9-10-20-18(24)11-17-14(2)22-23(15(17)3)16-7-5-4-6-8-16/h4-8,12H,9-11H2,1-3H3,(H,20,24)
• InChIKey: MJENUBDBPRMDOR-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-(4-methyl-1,3-thiazol-2-yl)ethyl]acetamide
• IUPAC传统名: 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]acetamide
• 别名: 2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.362609
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2681007
• LogD (pH = 7.4): 2.2692778
• Log P: 2.2692928
• 摩尔折射率: 100.6263 cm^3
• 极化性: 38.624836 Å^3
• 极化表面积: 59.81 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: 3
• 质子供体: 1
• Log P: 3.01
• LOG S: -4.36
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 6