2-{1-[3-(5-methylthiophen-2-yl)-1H-pyrazole-5-carbonyl]pyrrolidin-2-yl}-1,3-thiazole

• ChemBase编号: 325610
• 分子式: C16H16N4OS2
• 平均质量: 344.45444
• 单一同位素质量: 344.07655315
• SMILES: c1(C(=O)N2C(c3nccs3)CCC2)cc(n[nH]1)c1sc(cc1)C
• Canonical SMILES: Cc1ccc(s1)c1n[nH]c(c1)C(=O)N1CCCC1c1nccs1
• InChI: InChI=1S/C16H16N4OS2/c1-10-4-5-14(23-10)11-9-12(19-18-11)16(21)20-7-2-3-13(20)15-17-6-8-22-15/h4-6,8-9,13H,2-3,7H2,1H3,(H,18,19)
• InChIKey: GOFKVKCCTFQJJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[3-(5-methylthiophen-2-yl)-1H-pyrazole-5-carbonyl]pyrrolidin-2-yl}-1,3-thiazole
• IUPAC传统名: 2-{1-[5-(5-methylthiophen-2-yl)-2H-pyrazole-3-carbonyl]pyrrolidin-2-yl}-1,3-thiazole
• 别名: 2-(1-{[3-(5-methyl-2-thienyl)-1H-pyrazol-5-yl]carbonyl}-2-pyrrolidinyl)-1,3-thiazole

理论计算性质

JChem

• Acid pKa: 8.953985
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0253756
• LogD (pH = 7.4): 3.0140262
• Log P: 3.025694
• 摩尔折射率: 91.6394 cm^3
• 极化性: 35.37869 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.42
• LOG S: -2.92
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3