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

• ChemBase编号: 659242
• 分子式: C16H16N4OS
• 平均质量: 312.38944
• 单一同位素质量: 312.10448215
• SMILES: c1(cc(n[nH]1)c1ncccc1)C(=O)NC(Cc1sccc1)C
• Canonical SMILES: CC(NC(=O)c1[nH]nc(c1)c1ccccn1)Cc1cccs1
• InChI: InChI=1S/C16H16N4OS/c1-11(9-12-5-4-8-22-12)18-16(21)15-10-14(19-20-15)13-6-2-3-7-17-13/h2-8,10-11H,9H2,1H3,(H,18,21)(H,19,20)
• InChIKey: FNYXQSPGXHNHHL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.855065
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.8153856
• LogD (pH = 7.4): 2.800994
• Log P: 2.8155916
• 摩尔折射率: 86.62 cm^3
• 极化性: 33.802917 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: 1.03
• LOG S: -2.36
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 5