N-(3,4-dimethylphenyl)-3-[2-(pyridin-4-yl)-1H-imidazol-1-yl]propanamide

• ChemBase编号: 659208
• 分子式: C19H20N4O
• 平均质量: 320.3883
• 单一同位素质量: 320.16371128
• SMILES: c1(n(ccn1)CCC(=O)Nc1cc(c(cc1)C)C)c1ccncc1
• Canonical SMILES: O=C(Nc1ccc(c(c1)C)C)CCn1ccnc1c1ccncc1
• InChI: InChI=1S/C19H20N4O/c1-14-3-4-17(13-15(14)2)22-18(24)7-11-23-12-10-21-19(23)16-5-8-20-9-6-16/h3-6,8-10,12-13H,7,11H2,1-2H3,(H,22,24)
• InChIKey: ZQAHXXJETOYSIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dimethylphenyl)-3-[2-(pyridin-4-yl)-1H-imidazol-1-yl]propanamide
• IUPAC传统名: N-(3,4-dimethylphenyl)-3-[2-(pyridin-4-yl)imidazol-1-yl]propanamide
• 别名: N-(3,4-dimethylphenyl)-3-(2-pyridin-4-yl-1H-imidazol-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 14.500908
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4859443
• LogD (pH = 7.4): 3.0430012
• Log P: 3.0616903
• 摩尔折射率: 105.9979 cm^3
• 极化性: 36.362988 Å^3
• 极化表面积: 59.81 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: 2.33
• LOG S: -3.53
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5