3-(5-methylfuran-2-yl)-N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 564658
• 分子式: C20H18N4O2S
• 平均质量: 378.44752
• 单一同位素质量: 378.11504684
• SMILES: c1(cc(n[nH]1)c1oc(cc1)C)C(=O)NCCc1nc(cs1)c1ccccc1
• Canonical SMILES: Cc1ccc(o1)c1n[nH]c(c1)C(=O)NCCc1scc(n1)c1ccccc1
• InChI: InChI=1S/C20H18N4O2S/c1-13-7-8-18(26-13)15-11-16(24-23-15)20(25)21-10-9-19-22-17(12-27-19)14-5-3-2-4-6-14/h2-8,11-12H,9-10H2,1H3,(H,21,25)(H,23,24)
• InChIKey: UWFQSPDGDDUUPI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.696168
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.2908444
• LogD (pH = 7.4): 3.2702658
• Log P: 3.2911518
• 摩尔折射率: 104.5144 cm^3
• 极化性: 41.566376 Å^3
• 极化表面积: 83.81 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: 4
• 质子供体: 2
• Log P: 3.06
• LOG S: -4.57
• 极化表面积: 83.81 Å^2
• 可自由旋转的化学键: 6