N-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-acetamido-N-methylbenzamide

• ChemBase编号: 658477
• 分子式: C16H20N4O2
• 平均质量: 300.3556
• 单一同位素质量: 300.1586259
• SMILES: c1(c(n(nc1)C)C)CN(C(=O)c1cc(NC(=O)C)ccc1)C
• Canonical SMILES: CC(=O)Nc1cccc(c1)C(=O)N(Cc1cnn(c1C)C)C
• InChI: InChI=1S/C16H20N4O2/c1-11-14(9-17-20(11)4)10-19(3)16(22)13-6-5-7-15(8-13)18-12(2)21/h5-9H,10H2,1-4H3,(H,18,21)
• InChIKey: LSCRRBYNFJIFQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-acetamido-N-methylbenzamide
• IUPAC传统名: N-[(1,5-dimethylpyrazol-4-yl)methyl]-3-acetamido-N-methylbenzamide
• 别名: 3-(acetylamino)-N-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-methylbenzamide

理论计算性质

JChem

• Acid pKa: 13.9881315
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.86060435
• LogD (pH = 7.4): 0.86084
• Log P: 0.8608431
• 摩尔折射率: 98.4585 cm^3
• 极化性: 31.657578 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 4
• 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: -2.56
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 4