N-(propan-2-yl)-5-[3-(1H-pyrazol-3-yl)phenyl]thiophene-2-carboxamide

• ChemBase编号: 638650
• 分子式: C17H17N3OS
• 平均质量: 311.40138
• 单一同位素质量: 311.10923318
• SMILES: s1c(C(=O)NC(C)C)ccc1c1cc(c2n[nH]cc2)ccc1
• Canonical SMILES: CC(NC(=O)c1ccc(s1)c1cccc(c1)c1n[nH]cc1)C
• InChI: InChI=1S/C17H17N3OS/c1-11(2)19-17(21)16-7-6-15(22-16)13-5-3-4-12(10-13)14-8-9-18-20-14/h3-11H,1-2H3,(H,18,20)(H,19,21)
• InChIKey: HPTGBHGBYXEDIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(propan-2-yl)-5-[3-(1H-pyrazol-3-yl)phenyl]thiophene-2-carboxamide
• IUPAC传统名: N-isopropyl-5-[3-(1H-pyrazol-3-yl)phenyl]thiophene-2-carboxamide
• 别名: N-isopropyl-5-[3-(1H-pyrazol-3-yl)phenyl]-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 14.388936
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.7148492
• LogD (pH = 7.4): 3.7150154
• Log P: 3.7150176
• 摩尔折射率: 89.4623 cm^3
• 极化性: 36.091133 Å^3
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.83
• LOG S: -4.74
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 4