N-ethyl-2-(1H-imidazol-2-yl)-N-(pyridin-4-ylmethyl)benzamide

• ChemBase编号: 820596
• 分子式: C18H18N4O
• 平均质量: 306.36172
• 单一同位素质量: 306.14806122
• SMILES: C(=O)(c1c(c2ncc[nH]2)cccc1)N(Cc1ccncc1)CC
• Canonical SMILES: CCN(C(=O)c1ccccc1c1[nH]ccn1)Cc1ccncc1
• InChI: InChI=1S/C18H18N4O/c1-2-22(13-14-7-9-19-10-8-14)18(23)16-6-4-3-5-15(16)17-20-11-12-21-17/h3-12H,2,13H2,1H3,(H,20,21)
• InChIKey: BNVCPXPBVLPFKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-2-(1H-imidazol-2-yl)-N-(pyridin-4-ylmethyl)benzamide
• IUPAC传统名: N-ethyl-2-(1H-imidazol-2-yl)-N-(pyridin-4-ylmethyl)benzamide
• 别名: N-ethyl-2-(1H-imidazol-2-yl)-N-(4-pyridinylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 12.354258
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3659923
• LogD (pH = 7.4): 2.0205932
• Log P: 2.0411472
• 摩尔折射率: 100.1905 cm^3
• 极化性: 34.46535 Å^3
• 极化表面积: 61.88 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: 1
• Log P: 1.84
• LOG S: -3.37
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4