3-(5-methylfuran-2-yl)-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}-1H-pyrazole-5-carboxamide

• ChemBase编号: 842572
• 分子式: C17H14N4O2S2
• 平均质量: 370.44866
• 单一同位素质量: 370.05581771
• SMILES: c1(cc(n[nH]1)c1oc(cc1)C)C(=O)NCc1nc(sc1)c1sccc1
• Canonical SMILES: Cc1ccc(o1)c1n[nH]c(c1)C(=O)NCc1csc(n1)c1cccs1
• InChI: InChI=1S/C17H14N4O2S2/c1-10-4-5-14(23-10)12-7-13(21-20-12)16(22)18-8-11-9-25-17(19-11)15-3-2-6-24-15/h2-7,9H,8H2,1H3,(H,18,22)(H,20,21)
• InChIKey: IWFAZXQWWDKIJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-methylfuran-2-yl)-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-(5-methylfuran-2-yl)-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}-2H-pyrazole-3-carboxamide
• 别名: 3-(5-methyl-2-furyl)-N-{[2-(2-thienyl)-1,3-thiazol-4-yl]methyl}-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.689958
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.8309858
• LogD (pH = 7.4): 2.810108
• Log P: 2.831287
• 摩尔折射率: 107.1931 cm^3
• 极化性: 37.748028 Å^3
• 极化表面积: 83.81 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: 4
• 质子供体: 2
• Log P: 2.82
• LOG S: -4.31
• 极化表面积: 83.81 Å^2
• 可自由旋转的化学键: 5