6-(3-{1-[(1-ethyl-1H-imidazol-5-yl)methyl]-1H-pyrazol-3-yl}phenyl)-N,N-dimethylpyridine-3-carboxamide

• ChemBase编号: 840281
• 分子式: C23H24N6O
• 平均质量: 400.47626
• 单一同位素质量: 400.20115942
• SMILES: n1n(Cc2n(cnc2)CC)ccc1c1cc(c2ncc(C(=O)N(C)C)cc2)ccc1
• Canonical SMILES: CCn1cncc1Cn1ccc(n1)c1cccc(c1)c1ccc(cn1)C(=O)N(C)C
• InChI: InChI=1S/C23H24N6O/c1-4-28-16-24-14-20(28)15-29-11-10-22(26-29)18-7-5-6-17(12-18)21-9-8-19(13-25-21)23(30)27(2)3/h5-14,16H,4,15H2,1-3H3
• InChIKey: XXDJBWITLYLJGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(3-{1-[(1-ethyl-1H-imidazol-5-yl)methyl]-1H-pyrazol-3-yl}phenyl)-N,N-dimethylpyridine-3-carboxamide
• IUPAC传统名: 6-(3-{1-[(3-ethylimidazol-4-yl)methyl]pyrazol-3-yl}phenyl)-N,N-dimethylpyridine-3-carboxamide
• 别名: 6-(3-{1-[(1-ethyl-1H-imidazol-5-yl)methyl]-1H-pyrazol-3-yl}phenyl)-N,N-dimethylnicotinamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1260755
• LogD (pH = 7.4): 2.5919304
• Log P: 2.6540654
• 摩尔折射率: 128.2949 cm^3
• 极化性: 46.456154 Å^3
• 极化表面积: 68.84 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: 4
• 质子供体: 0
• Log P: 1.96
• LOG S: -3.79
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 6