N-[2-(1H-imidazol-4-yl)ethyl]-3-(1H-pyrazol-1-yl)benzamide

• ChemBase编号: 685693
• 分子式: C15H15N5O
• 平均质量: 281.3125
• 单一同位素质量: 281.12766013
• SMILES: n1(nccc1)c1cc(C(=O)NCCc2nc[nH]c2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)n1cccn1)NCCc1c[nH]cn1
• InChI: InChI=1S/C15H15N5O/c21-15(17-7-5-13-10-16-11-18-13)12-3-1-4-14(9-12)20-8-2-6-19-20/h1-4,6,8-11H,5,7H2,(H,16,18)(H,17,21)
• InChIKey: UGQHWFHOSJLUQF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.098228
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.26871264
• LogD (pH = 7.4): 1.0058413
• Log P: 1.0578684
• 摩尔折射率: 80.1394 cm^3
• 极化性: 30.326778 Å^3
• 极化表面积: 75.6 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: 0.39
• LOG S: -1.58
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 5