2-methyl-N-{3-[2-(pyridin-3-yl)-1H-imidazol-1-yl]phenyl}propanamide

• ChemBase编号: 714189
• 分子式: C18H18N4O
• 平均质量: 306.36172
• 单一同位素质量: 306.14806122
• SMILES: c1(n(c2cc(NC(=O)C(C)C)ccc2)ccn1)c1cnccc1
• Canonical SMILES: O=C(C(C)C)Nc1cccc(c1)n1ccnc1c1cccnc1
• InChI: InChI=1S/C18H18N4O/c1-13(2)18(23)21-15-6-3-7-16(11-15)22-10-9-20-17(22)14-5-4-8-19-12-14/h3-13H,1-2H3,(H,21,23)
• InChIKey: VHDUVQNSKSKTOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-{3-[2-(pyridin-3-yl)-1H-imidazol-1-yl]phenyl}propanamide
• IUPAC传统名: 2-methyl-N-{3-[2-(pyridin-3-yl)imidazol-1-yl]phenyl}propanamide
• 别名: 2-methyl-N-[3-(2-pyridin-3-yl-1H-imidazol-1-yl)phenyl]propanamide

理论计算性质

JChem

• Acid pKa: 13.892267
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7053342
• LogD (pH = 7.4): 3.0183191
• Log P: 3.0247407
• 摩尔折射率: 111.0155 cm^3
• 极化性: 35.371223 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.69
• LOG S: -3.73
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 4