2-(1H-imidazol-2-yl)-N-{1-[5-methyl-1-(pyridin-2-yl)-1H-pyrazol-4-yl]ethyl}benzamide

• ChemBase编号: 431423
• 分子式: C21H20N6O
• 平均质量: 372.4231
• 单一同位素质量: 372.16985929
• SMILES: c1(c(n(nc1)c1ncccc1)C)C(NC(=O)c1c(c2ncc[nH]2)cccc1)C
• Canonical SMILES: CC(c1cnn(c1C)c1ccccn1)NC(=O)c1ccccc1c1[nH]ccn1
• InChI: InChI=1S/C21H20N6O/c1-14(18-13-25-27(15(18)2)19-9-5-6-10-22-19)26-21(28)17-8-4-3-7-16(17)20-23-11-12-24-20/h3-14H,1-2H3,(H,23,24)(H,26,28)
• InChIKey: ZBYLJQOOFVBDRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1H-imidazol-2-yl)-N-{1-[5-methyl-1-(pyridin-2-yl)-1H-pyrazol-4-yl]ethyl}benzamide
• IUPAC传统名: 2-(1H-imidazol-2-yl)-N-{1-[5-methyl-1-(pyridin-2-yl)pyrazol-4-yl]ethyl}benzamide
• 别名: 2-(1H-imidazol-2-yl)-N-{1-[5-methyl-1-(2-pyridinyl)-1H-pyrazol-4-yl]ethyl}benzamide

理论计算性质

JChem

• Acid pKa: 12.35516
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.190851
• LogD (pH = 7.4): 2.7380972
• Log P: 2.7570755
• 摩尔折射率: 118.7889 cm^3
• 极化性: 40.789684 Å^3
• 极化表面积: 88.49 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: 5
• 质子供体: 2
• Log P: 2.35
• LOG S: -5.97
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 5