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

• ChemBase编号: 714946
• 分子式: C15H15N5O
• 平均质量: 281.3125
• 单一同位素质量: 281.12766013
• SMILES: n1c(cc[nH]1)c1ccc(C(=O)NCCc2nc[nH]c2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)c1n[nH]cc1)NCCc1c[nH]cn1
• InChI: InChI=1S/C15H15N5O/c21-15(17-7-5-13-9-16-10-18-13)12-3-1-11(2-4-12)14-6-8-19-20-14/h1-4,6,8-10H,5,7H2,(H,16,18)(H,17,21)(H,19,20)
• InChIKey: LHBGYIPTHZLZDT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.079625
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.520062
• LogD (pH = 7.4): 1.2572812
• Log P: 1.3093096
• 摩尔折射率: 80.2293 cm^3
• 极化性: 31.004993 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: 0.39
• LOG S: -1.58
• 极化表面积: 86.46 Å^2
• 可自由旋转的化学键: 5