3-(1H-1,3-benzodiazol-2-yl)-N-{1-[5-methyl-1-(pyridin-2-yl)-1H-pyrazol-4-yl]ethyl}propanamide

• ChemBase编号: 666570
• 分子式: C21H22N6O
• 平均质量: 374.43898
• 单一同位素质量: 374.18550935
• SMILES: n1(c(c(cn1)C(NC(=O)CCc1nc2c([nH]1)cccc2)C)C)c1ncccc1
• Canonical SMILES: O=C(NC(c1cnn(c1C)c1ccccn1)C)CCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C21H22N6O/c1-14(16-13-23-27(15(16)2)20-9-5-6-12-22-20)24-21(28)11-10-19-25-17-7-3-4-8-18(17)26-19/h3-9,12-14H,10-11H2,1-2H3,(H,24,28)(H,25,26)
• InChIKey: VHRPCYAGCZMLGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1H-1,3-benzodiazol-2-yl)-N-{1-[5-methyl-1-(pyridin-2-yl)-1H-pyrazol-4-yl]ethyl}propanamide
• IUPAC传统名: 3-(1H-1,3-benzodiazol-2-yl)-N-{1-[5-methyl-1-(pyridin-2-yl)pyrazol-4-yl]ethyl}propanamide
• 别名: 3-(1H-benzimidazol-2-yl)-N-[1-(5-methyl-1-pyridin-2-yl-1H-pyrazol-4-yl)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 11.824098
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1935554
• LogD (pH = 7.4): 2.423375
• Log P: 2.427378
• 摩尔折射率: 107.7208 cm^3
• 极化性: 41.926903 Å^3
• 极化表面积: 88.49 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: 2
• Log P: 2.54
• LOG S: -4.1
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 6