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

• ChemBase编号: 679377
• 分子式: C16H23N5O
• 平均质量: 301.38672
• 单一同位素质量: 301.19026038
• SMILES: c1(n(nc(c1)C)C1CCCCC1)NC(=O)Cn1c(ncc1)C
• Canonical SMILES: O=C(Cn1ccnc1C)Nc1cc(nn1C1CCCCC1)C
• InChI: InChI=1S/C16H23N5O/c1-12-10-15(21(19-12)14-6-4-3-5-7-14)18-16(22)11-20-9-8-17-13(20)2/h8-10,14H,3-7,11H2,1-2H3,(H,18,22)
• InChIKey: VHGJLRPJIXTXNB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.056868
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5576846
• LogD (pH = 7.4): 1.343207
• Log P: 1.5615935
• 摩尔折射率: 96.4745 cm^3
• 极化性: 32.201836 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: 1.85
• LOG S: -4.36
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 4