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

• ChemBase编号: 517443
• 分子式: C16H19N5O2
• 平均质量: 313.35436
• 单一同位素质量: 313.15387487
• SMILES: n1(c(=O)[nH]c2c1cccc2)CC(=O)N(CCc1cn(nc1)C)C
• Canonical SMILES: O=C(N(CCc1cnn(c1)C)C)Cn1c(=O)[nH]c2c1cccc2
• InChI: InChI=1S/C16H19N5O2/c1-19(8-7-12-9-17-20(2)10-12)15(22)11-21-14-6-4-3-5-13(14)18-16(21)23/h3-6,9-10H,7-8,11H2,1-2H3,(H,18,23)
• InChIKey: FHPDDFGIKDNDES-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.873139
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7496941
• LogD (pH = 7.4): 0.7497933
• Log P: 0.749796
• 摩尔折射率: 99.0819 cm^3
• 极化性: 32.36348 Å^3
• 极化表面积: 70.47 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: 0.17
• LOG S: -2.94
• 极化表面积: 75.92 Å^2
• 可自由旋转的化学键: 5