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

• ChemBase编号: 443170
• 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)N(C(c1scnc1)C)C)C)c1ccccc1
• Canonical SMILES: O=C(N(C(c1scnc1)C)C)Cc1c(C)nn(c1C)c1ccccc1
• InChI: InChI=1S/C19H22N4OS/c1-13-17(14(2)23(21-13)16-8-6-5-7-9-16)10-19(24)22(4)15(3)18-11-20-12-25-18/h5-9,11-12,15H,10H2,1-4H3
• InChIKey: UIORIIAZWCOSIS-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-methyl-N-[1-(1,3-thiazol-5-yl)ethyl]acetamide
• IUPAC传统名: 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-methyl-N-[1-(1,3-thiazol-5-yl)ethyl]acetamide
• 别名: 2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-N-methyl-N-[1-(1,3-thiazol-5-yl)ethyl]acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5994658
• LogD (pH = 7.4): 2.6004217
• Log P: 2.600434
• 摩尔折射率: 101.108 cm^3
• 极化性: 38.70818 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.16
• LOG S: -3.63
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5