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

• ChemBase编号: 502036
• 分子式: C15H15N5O
• 平均质量: 281.3125
• 单一同位素质量: 281.12766013
• SMILES: c1(c(n[nH]c1)c1ccccc1)C(=O)NCCc1nc[nH]c1
• Canonical SMILES: O=C(c1c[nH]nc1c1ccccc1)NCCc1c[nH]cn1
• InChI: InChI=1S/C15H15N5O/c21-15(17-7-6-12-8-16-10-18-12)13-9-19-20-14(13)11-4-2-1-3-5-11/h1-5,8-10H,6-7H2,(H,16,18)(H,17,21)(H,19,20)
• InChIKey: PWYTVSZGVWMPSK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.94928
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.5201814
• LogD (pH = 7.4): 1.2562044
• Log P: 1.3093096
• 摩尔折射率: 80.2293 cm^3
• 极化性: 31.013664 Å^3
• 极化表面积: 86.46 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: 3
• Log P: 0.62
• LOG S: -1.78
• 极化表面积: 86.46 Å^2
• 可自由旋转的化学键: 5