2-(4,5-dichloro-2-methyl-1H-imidazol-1-yl)-N-(1-methyl-3-phenyl-1H-pyrazol-5-yl)acetamide

• ChemBase编号: 836140
• 分子式: C16H15Cl2N5O
• 平均质量: 364.2292
• 单一同位素质量: 363.06536549
• SMILES: n1(c(c(nc1C)Cl)Cl)CC(=O)Nc1cc(nn1C)c1ccccc1
• Canonical SMILES: O=C(Nc1cc(nn1C)c1ccccc1)Cn1c(C)nc(c1Cl)Cl
• InChI: InChI=1S/C16H15Cl2N5O/c1-10-19-15(17)16(18)23(10)9-14(24)20-13-8-12(21-22(13)2)11-6-4-3-5-7-11/h3-8H,9H2,1-2H3,(H,20,24)
• InChIKey: CETAWFFCZXZTQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4,5-dichloro-2-methyl-1H-imidazol-1-yl)-N-(1-methyl-3-phenyl-1H-pyrazol-5-yl)acetamide
• IUPAC传统名: 2-(4,5-dichloro-2-methylimidazol-1-yl)-N-(2-methyl-5-phenylpyrazol-3-yl)acetamide
• 别名: 2-(4,5-dichloro-2-methyl-1H-imidazol-1-yl)-N-(1-methyl-3-phenyl-1H-pyrazol-5-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.029112
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8025243
• LogD (pH = 7.4): 2.8072443
• Log P: 2.8073058
• 摩尔折射率: 106.305 cm^3
• 极化性: 36.787643 Å^3
• 极化表面积: 64.74 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: 3.0
• LOG S: -4.42
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 4