N-[2-(pyridin-4-yl)ethyl]-3-(thiophen-3-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 549644
• 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)c1cscc1)C(=O)NCCc1ccncc1
• Canonical SMILES: O=C(c1[nH]nc(c1)c1cscc1)NCCc1ccncc1
• InChI: InChI=1S/C15H14N4OS/c20-15(17-7-3-11-1-5-16-6-2-11)14-9-13(18-19-14)12-4-8-21-10-12/h1-2,4-6,8-10H,3,7H2,(H,17,20)(H,18,19)
• InChIKey: FLERIASVQMSUNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(pyridin-4-yl)ethyl]-3-(thiophen-3-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[2-(pyridin-4-yl)ethyl]-5-(thiophen-3-yl)-2H-pyrazole-3-carboxamide
• 别名: N-(2-pyridin-4-ylethyl)-3-(3-thienyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.270927
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.7643467
• LogD (pH = 7.4): 1.8733261
• Log P: 1.8807268
• 摩尔折射率: 82.6787 cm^3
• 极化性: 31.960732 Å^3
• 极化表面积: 70.67 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: 3
• 质子供体: 2
• Log P: 0.54
• LOG S: -0.54
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 5