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

• ChemBase编号: 344617
• 分子式: C15H14Cl2N6O
• 平均质量: 365.21726
• 单一同位素质量: 364.06061446
• SMILES: n1(c(c(nc1C)Cl)Cl)CC(=O)Nc1cc(nn1C)c1ncccc1
• Canonical SMILES: O=C(Nc1cc(nn1C)c1ccccn1)Cn1c(C)nc(c1Cl)Cl
• InChI: InChI=1S/C15H14Cl2N6O/c1-9-19-14(16)15(17)23(9)8-13(24)20-12-7-11(21-22(12)2)10-5-3-4-6-18-10/h3-7H,8H2,1-2H3,(H,20,24)
• InChIKey: KIPYIXCDQVSTKN-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-(pyridin-2-yl)-1H-pyrazol-5-yl]acetamide
• IUPAC传统名: 2-(4,5-dichloro-2-methylimidazol-1-yl)-N-[2-methyl-5-(pyridin-2-yl)pyrazol-3-yl]acetamide
• 别名: 2-(4,5-dichloro-2-methyl-1H-imidazol-1-yl)-N-(1-methyl-3-pyridin-2-yl-1H-pyrazol-5-yl)acetamide

理论计算性质

JChem

• Acid pKa: 12.994598
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9707539
• LogD (pH = 7.4): 1.9754227
• Log P: 1.9754837
• 摩尔折射率: 103.7761 cm^3
• 极化性: 35.92989 Å^3
• 极化表面积: 77.63 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: 4
• 质子供体: 1
• Log P: 1.91
• LOG S: -4.01
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 4