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

• ChemBase编号: 627716
• 分子式: C22H23N5O
• 平均质量: 373.45092
• 单一同位素质量: 373.19026038
• SMILES: n1(c(c(cn1)C(NC(=O)Cn1cnc2c1cccc2)C)C)c1c(C)cccc1
• Canonical SMILES: O=C(Cn1cnc2c1cccc2)NC(c1cnn(c1C)c1ccccc1C)C
• InChI: InChI=1S/C22H23N5O/c1-15-8-4-6-10-20(15)27-17(3)18(12-24-27)16(2)25-22(28)13-26-14-23-19-9-5-7-11-21(19)26/h4-12,14,16H,13H2,1-3H3,(H,25,28)
• InChIKey: VOQHIBCDADWWQN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.995671
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.042244
• LogD (pH = 7.4): 3.3123307
• Log P: 3.3177462
• 摩尔折射率: 110.2527 cm^3
• 极化性: 43.446873 Å^3
• 极化表面积: 64.74 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: 3.37
• LOG S: -4.8
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 5