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

• ChemBase编号: 559707
• 分子式: C17H18N4OS
• 平均质量: 326.41602
• 单一同位素质量: 326.12013222
• SMILES: n1(nc(cc1C)C)c1ccc(C(=O)NCCc2nccs2)cc1
• Canonical SMILES: Cc1nn(c(c1)C)c1ccc(cc1)C(=O)NCCc1nccs1
• InChI: InChI=1S/C17H18N4OS/c1-12-11-13(2)21(20-12)15-5-3-14(4-6-15)17(22)19-8-7-16-18-9-10-23-16/h3-6,9-11H,7-8H2,1-2H3,(H,19,22)
• InChIKey: KMLOOTMBHRYJQI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.406985
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.156058
• LogD (pH = 7.4): 2.1577358
• Log P: 2.1577573
• 摩尔折射率: 91.9834 cm^3
• 极化性: 34.813847 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: 2.87
• LOG S: -4.03
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5