N-(1-cyclohexyl-3-methyl-1H-pyrazol-5-yl)-2-(4-methyl-3-phenyl-1H-pyrazol-1-yl)acetamide

• ChemBase编号: 729539
• 分子式: C22H27N5O
• 平均质量: 377.48268
• 单一同位素质量: 377.22156051
• SMILES: c1(n(nc(c1)C)C1CCCCC1)NC(=O)Cn1nc(c(c1)C)c1ccccc1
• Canonical SMILES: O=C(Nc1cc(nn1C1CCCCC1)C)Cn1cc(c(n1)c1ccccc1)C
• InChI: InChI=1S/C22H27N5O/c1-16-14-26(25-22(16)18-9-5-3-6-10-18)15-21(28)23-20-13-17(2)24-27(20)19-11-7-4-8-12-19/h3,5-6,9-10,13-14,19H,4,7-8,11-12,15H2,1-2H3,(H,23,28)
• InChIKey: UGXSWRKYLAQQHR-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-methyl-3-phenyl-1H-pyrazol-1-yl)acetamide
• IUPAC传统名: N-(2-cyclohexyl-5-methylpyrazol-3-yl)-2-(4-methyl-3-phenylpyrazol-1-yl)acetamide
• 别名: N-(1-cyclohexyl-3-methyl-1H-pyrazol-5-yl)-2-(4-methyl-3-phenyl-1H-pyrazol-1-yl)acetamide

理论计算性质

Provided by Chembridge

• 质子供体: 1
• Log P: 4.11
• LOG S: -5.46
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3

JChem

• LogD (pH = 5.5): 4.307
• LogD (pH = 7.4): 4.3076706
• Log P: 4.30768
• 摩尔折射率: 132.8911 cm^3
• 极化性: 43.14152 Å^3
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 13.021296
• 质子受体: 3
• 质子供体: 1