3-(pyridin-2-yl)-N-[1-(thiophen-3-yl)ethyl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 697733
• 分子式: C15H14N4OS
• 平均质量: 298.36286
• 单一同位素质量: 298.08883209
• SMILES: c1(cc(n[nH]1)c1ncccc1)C(=O)NC(c1cscc1)C
• Canonical SMILES: O=C(c1[nH]nc(c1)c1ccccn1)NC(c1cscc1)C
• InChI: InChI=1S/C15H14N4OS/c1-10(11-5-7-21-9-11)17-15(20)14-8-13(18-19-14)12-4-2-3-6-16-12/h2-10H,1H3,(H,17,20)(H,18,19)
• InChIKey: HAGBENPCUWOMOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(pyridin-2-yl)-N-[1-(thiophen-3-yl)ethyl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-(pyridin-2-yl)-N-[1-(thiophen-3-yl)ethyl]-2H-pyrazole-3-carboxamide
• 别名: 3-pyridin-2-yl-N-[1-(3-thienyl)ethyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.850643
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.394283
• LogD (pH = 7.4): 2.3797464
• Log P: 2.394491
• 摩尔折射率: 81.9705 cm^3
• 极化性: 31.958418 Å^3
• 极化表面积: 70.67 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: 3
• 质子供体: 2
• Log P: 1.1
• LOG S: -2.31
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 4