N-methyl-3-(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-1-yl)-N-[(1-phenyl-1H-pyrazol-4-yl)methyl]propanamide

• ChemBase编号: 674199
• 分子式: C21H21N5O2
• 平均质量: 375.42374
• 单一同位素质量: 375.16952494
• SMILES: c1(=O)n(c2c([nH]1)cccc2)CCC(=O)N(Cc1cn(nc1)c1ccccc1)C
• Canonical SMILES: CN(C(=O)CCn1c(=O)[nH]c2c1cccc2)Cc1cnn(c1)c1ccccc1
• InChI: InChI=1S/C21H21N5O2/c1-24(14-16-13-22-26(15-16)17-7-3-2-4-8-17)20(27)11-12-25-19-10-6-5-9-18(19)23-21(25)28/h2-10,13,15H,11-12,14H2,1H3,(H,23,28)
• InChIKey: DBHUNCFUZNHOEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-1-yl)-N-[(1-phenyl-1H-pyrazol-4-yl)methyl]propanamide
• IUPAC传统名: N-methyl-3-(2-oxo-3H-1,3-benzodiazol-1-yl)-N-[(1-phenylpyrazol-4-yl)methyl]propanamide
• 别名: N-methyl-3-(2-oxo-2,3-dihydro-1H-benzimidazol-1-yl)-N-[(1-phenyl-1H-pyrazol-4-yl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 12.913384
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3560746
• LogD (pH = 7.4): 2.3561044
• Log P: 2.356106
• 摩尔折射率: 108.4846 cm^3
• 极化性: 40.841793 Å^3
• 极化表面积: 70.47 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: 3
• 质子供体: 1
• Log P: 1.87
• LOG S: -3.53
• 极化表面积: 75.92 Å^2
• 可自由旋转的化学键: 6