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

• ChemBase编号: 565405
• 分子式: C18H20N4OS
• 平均质量: 340.4426
• 单一同位素质量: 340.13578228
• SMILES: c1(c(n[nH]c1)c1ccccc1)CN(C(=O)Cc1nc(sc1C)C)C
• Canonical SMILES: O=C(N(Cc1c[nH]nc1c1ccccc1)C)Cc1nc(sc1C)C
• InChI: InChI=1S/C18H20N4OS/c1-12-16(20-13(2)24-12)9-17(23)22(3)11-15-10-19-21-18(15)14-7-5-4-6-8-14/h4-8,10H,9,11H2,1-3H3,(H,19,21)
• InChIKey: OSMBMMDFDMDDID-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.470882
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.121441
• LogD (pH = 7.4): 3.1266384
• Log P: 3.1267052
• 摩尔折射率: 96.3788 cm^3
• 极化性: 37.539127 Å^3
• 极化表面积: 61.88 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: 1
• Log P: 2.12
• LOG S: -3.49
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5