3-(4-acetylphenyl)-1-cyclohexyl-1-[(1-methyl-1H-pyrazol-4-yl)methyl]urea

• ChemBase编号: 829844
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: C(=O)(N(Cc1cn(nc1)C)C1CCCCC1)Nc1ccc(C(=O)C)cc1
• Canonical SMILES: O=C(N(C1CCCCC1)Cc1cnn(c1)C)Nc1ccc(cc1)C(=O)C
• InChI: InChI=1S/C20H26N4O2/c1-15(25)17-8-10-18(11-9-17)22-20(26)24(19-6-4-3-5-7-19)14-16-12-21-23(2)13-16/h8-13,19H,3-7,14H2,1-2H3,(H,22,26)
• InChIKey: NRBOTQSKGSGLQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-acetylphenyl)-1-cyclohexyl-1-[(1-methyl-1H-pyrazol-4-yl)methyl]urea
• IUPAC传统名: 3-(4-acetylphenyl)-1-cyclohexyl-1-[(1-methylpyrazol-4-yl)methyl]urea
• 别名: N'-(4-acetylphenyl)-N-cyclohexyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]urea

理论计算性质

JChem

• Acid pKa: 12.817124
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8339336
• LogD (pH = 7.4): 2.8340113
• Log P: 2.834014
• 摩尔折射率: 114.3241 cm^3
• 极化性: 38.55953 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.62
• LOG S: -4.02
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5