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

• ChemBase编号: 751042
• 分子式: C16H21Cl2N5O
• 平均质量: 370.27684
• 单一同位素质量: 369.11231568
• SMILES: n1(c(c(nc1C)Cl)Cl)CC(=O)Nc1n(nc(c1)C)C1CCCCC1
• Canonical SMILES: O=C(Nc1cc(nn1C1CCCCC1)C)Cn1c(C)nc(c1Cl)Cl
• InChI: InChI=1S/C16H21Cl2N5O/c1-10-8-13(23(21-10)12-6-4-3-5-7-12)20-14(24)9-22-11(2)19-15(17)16(22)18/h8,12H,3-7,9H2,1-2H3,(H,20,24)
• InChIKey: WLFXCUISEZFCLW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.055796
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6995842
• LogD (pH = 7.4): 2.704803
• Log P: 2.7048707
• 摩尔折射率: 107.1465 cm^3
• 极化性: 36.15523 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: 3.2
• LOG S: -5.96
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 4