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

• ChemBase编号: 330146
• 分子式: C18H20N4OS
• 平均质量: 340.4426
• 单一同位素质量: 340.13578228
• SMILES: n1(nc(cc1C)C)CC(=O)N(Cc1nc(sc1)c1ccccc1)C
• Canonical SMILES: O=C(N(Cc1csc(n1)c1ccccc1)C)Cn1nc(cc1C)C
• InChI: InChI=1S/C18H20N4OS/c1-13-9-14(2)22(20-13)11-17(23)21(3)10-16-12-24-18(19-16)15-7-5-4-6-8-15/h4-9,12H,10-11H2,1-3H3
• InChIKey: HGMXGMHLBXAOEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,5-dimethyl-1H-pyrazol-1-yl)-N-methyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]acetamide
• IUPAC传统名: 2-(3,5-dimethylpyrazol-1-yl)-N-methyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]acetamide
• 别名: 2-(3,5-dimethyl-1H-pyrazol-1-yl)-N-methyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3373132
• LogD (pH = 7.4): 2.339905
• Log P: 2.3399382
• 摩尔折射率: 116.8032 cm^3
• 极化性: 36.874584 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: 3.16
• LOG S: -4.38
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5