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

• ChemBase编号: 380462
• 分子式: C17H18N4OS
• 平均质量: 326.41602
• 单一同位素质量: 326.12013222
• SMILES: n1(ncc(c1)CCNC(=O)Cc1nc(sc1)C)c1ccccc1
• Canonical SMILES: O=C(Cc1csc(n1)C)NCCc1cnn(c1)c1ccccc1
• InChI: InChI=1S/C17H18N4OS/c1-13-20-15(12-23-13)9-17(22)18-8-7-14-10-19-21(11-14)16-5-3-2-4-6-16/h2-6,10-12H,7-9H2,1H3,(H,18,22)
• InChIKey: RWYUEZZGGGPHMR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.196757
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2929907
• LogD (pH = 7.4): 2.2943707
• Log P: 2.2943883
• 摩尔折射率: 91.0909 cm^3
• 极化性: 35.102573 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: 1.49
• LOG S: -2.85
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 6