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

• ChemBase编号: 645588
• 分子式: C18H20N4OS
• 平均质量: 340.4426
• 单一同位素质量: 340.13578228
• SMILES: c1(nc(sc1C)C)CC(=O)NC(c1c(n2nccc2)cccc1)C
• Canonical SMILES: O=C(Cc1nc(sc1C)C)NC(c1ccccc1n1cccn1)C
• InChI: InChI=1S/C18H20N4OS/c1-12(20-18(23)11-16-13(2)24-14(3)21-16)15-7-4-5-8-17(15)22-10-6-9-19-22/h4-10,12H,11H2,1-3H3,(H,20,23)
• InChIKey: OKUKIYVYDHGDPF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.05767
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0629537
• LogD (pH = 7.4): 3.0680969
• Log P: 3.068163
• 摩尔折射率: 95.811 cm^3
• 极化性: 36.861855 Å^3
• 极化表面积: 59.81 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: 1.95
• LOG S: -3.35
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5