1-cyclohexyl-3-(1,3-dimethyl-1H-pyrazol-4-yl)-1-(2-hydroxy-2-phenylethyl)urea

• ChemBase编号: 714048
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: c1(c(nn(c1)C)C)NC(=O)N(CC(c1ccccc1)O)C1CCCCC1
• Canonical SMILES: O=C(N(C1CCCCC1)CC(c1ccccc1)O)Nc1cn(nc1C)C
• InChI: InChI=1S/C20H28N4O2/c1-15-18(13-23(2)22-15)21-20(26)24(17-11-7-4-8-12-17)14-19(25)16-9-5-3-6-10-16/h3,5-6,9-10,13,17,19,25H,4,7-8,11-12,14H2,1-2H3,(H,21,26)
• InChIKey: DSCPRKPQXHRSRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-3-(1,3-dimethyl-1H-pyrazol-4-yl)-1-(2-hydroxy-2-phenylethyl)urea
• IUPAC传统名: 1-cyclohexyl-3-(1,3-dimethylpyrazol-4-yl)-1-(2-hydroxy-2-phenylethyl)urea
• 别名: N-cyclohexyl-N'-(1,3-dimethyl-1H-pyrazol-4-yl)-N-(2-hydroxy-2-phenylethyl)urea

理论计算性质

JChem

• Acid pKa: 11.18883
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.7771618
• LogD (pH = 7.4): 2.7773316
• Log P: 2.7774017
• 摩尔折射率: 114.4753 cm^3
• 极化性: 39.04797 Å^3
• 极化表面积: 70.39 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: 2
• Log P: 3.1
• LOG S: -4.45
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 5