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

• ChemBase编号: 460211
• 分子式: C21H21N5O
• 平均质量: 359.42434
• 单一同位素质量: 359.17461032
• SMILES: c1(c(n(nc1)c1ccccc1)C)C(NC(=O)Cn1cnc2c1cccc2)C
• Canonical SMILES: O=C(Cn1cnc2c1cccc2)NC(c1cnn(c1C)c1ccccc1)C
• InChI: InChI=1S/C21H21N5O/c1-15(18-12-23-26(16(18)2)17-8-4-3-5-9-17)24-21(27)13-25-14-22-19-10-6-7-11-20(19)25/h3-12,14-15H,13H2,1-2H3,(H,24,27)
• InChIKey: WSAOFDSOYJVXNO-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-phenyl-1H-pyrazol-4-yl)ethyl]acetamide
• IUPAC传统名: 2-(1,3-benzodiazol-1-yl)-N-[1-(5-methyl-1-phenylpyrazol-4-yl)ethyl]acetamide
• 别名: 2-(1H-benzimidazol-1-yl)-N-[1-(5-methyl-1-phenyl-1H-pyrazol-4-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.939469
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5288222
• LogD (pH = 7.4): 2.7989092
• Log P: 2.8043249
• 摩尔折射率: 105.2115 cm^3
• 极化性: 41.68115 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: 5
• 质子供体: 1
• Log P: 2.96
• LOG S: -5.46
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 5