3-{3-[2-(5-ethylpyridin-2-yl)-1H-imidazol-1-yl]phenyl}-N-methylpropanamide

• ChemBase编号: 588020
• 分子式: C20H22N4O
• 平均质量: 334.41488
• 单一同位素质量: 334.17936134
• SMILES: n1(c(ncc1)c1ncc(cc1)CC)c1cc(CCC(=O)NC)ccc1
• Canonical SMILES: CNC(=O)CCc1cccc(c1)n1ccnc1c1ccc(cn1)CC
• InChI: InChI=1S/C20H22N4O/c1-3-15-7-9-18(23-14-15)20-22-11-12-24(20)17-6-4-5-16(13-17)8-10-19(25)21-2/h4-7,9,11-14H,3,8,10H2,1-2H3,(H,21,25)
• InChIKey: UAZBTUWOBJNXPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{3-[2-(5-ethylpyridin-2-yl)-1H-imidazol-1-yl]phenyl}-N-methylpropanamide
• IUPAC传统名: 3-{3-[2-(5-ethylpyridin-2-yl)imidazol-1-yl]phenyl}-N-methylpropanamide
• 别名: 3-{3-[2-(5-ethylpyridin-2-yl)-1H-imidazol-1-yl]phenyl}-N-methylpropanamide

理论计算性质

JChem

• Acid pKa: 15.88996
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.385328
• LogD (pH = 7.4): 3.3863854
• Log P: 3.386399
• 摩尔折射率: 118.8488 cm^3
• 极化性: 38.9972 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.19
• LOG S: -4.36
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 6