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

• ChemBase编号: 861822
• 分子式: C17H16N4O
• 平均质量: 292.33514
• 单一同位素质量: 292.13241115
• SMILES: c1(n[nH]c(c1)c1ccccc1)C(=O)NCCc1ccncc1
• Canonical SMILES: O=C(c1n[nH]c(c1)c1ccccc1)NCCc1ccncc1
• InChI: InChI=1S/C17H16N4O/c22-17(19-11-8-13-6-9-18-10-7-13)16-12-15(20-21-16)14-4-2-1-3-5-14/h1-7,9-10,12H,8,11H2,(H,19,22)(H,20,21)
• InChIKey: SISZFPBNDPZXHY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.071031
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9839019
• LogD (pH = 7.4): 2.0896456
• Log P: 2.1002848
• 摩尔折射率: 85.5729 cm^3
• 极化性: 33.31094 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: 2.53
• LOG S: -5.13
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 5