N-[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]-2-(thiophen-2-yl)-1,3-thiazole-4-carboxamide

• ChemBase编号: 366267
• 分子式: C15H16N4OS2
• 平均质量: 332.44374
• 单一同位素质量: 332.07655315
• SMILES: c1(nc(sc1)c1sccc1)C(=O)NC(Cc1[nH]nc(c1)C)C
• Canonical SMILES: CC(Cc1[nH]nc(c1)C)NC(=O)c1csc(n1)c1cccs1
• InChI: InChI=1S/C15H16N4OS2/c1-9(6-11-7-10(2)18-19-11)16-14(20)12-8-22-15(17-12)13-4-3-5-21-13/h3-5,7-9H,6H2,1-2H3,(H,16,20)(H,18,19)
• InChIKey: FSJZTSFKZMUYNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]-2-(thiophen-2-yl)-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-[1-(5-methyl-2H-pyrazol-3-yl)propan-2-yl]-2-(thiophen-2-yl)-1,3-thiazole-4-carboxamide
• 别名: N-[1-methyl-2-(3-methyl-1H-pyrazol-5-yl)ethyl]-2-(2-thienyl)-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.557454
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.4493616
• LogD (pH = 7.4): 2.45067
• Log P: 2.4506867
• 摩尔折射率: 98.9142 cm^3
• 极化性: 33.62475 Å^3
• 极化表面积: 70.67 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: 2
• Log P: 2.41
• LOG S: -3.67
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 5