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

• ChemBase编号: 632548
• 分子式: C17H18N4OS
• 平均质量: 326.41602
• 单一同位素质量: 326.12013222
• SMILES: n1c(CC(=O)NC(Cn2nccc2)c2ccccc2)csc1C
• Canonical SMILES: O=C(NC(c1ccccc1)Cn1cccn1)Cc1csc(n1)C
• InChI: InChI=1S/C17H18N4OS/c1-13-19-15(12-23-13)10-17(22)20-16(11-21-9-5-8-18-21)14-6-3-2-4-7-14/h2-9,12,16H,10-11H2,1H3,(H,20,22)
• InChIKey: WAQDBOPPAQQLEO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.0675335
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2077677
• LogD (pH = 7.4): 2.2092369
• Log P: 2.2092564
• 摩尔折射率: 100.6368 cm^3
• 极化性: 34.434414 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: 1.59
• LOG S: -2.94
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 6