3-(1-cyclohexyl-3-methyl-1H-pyrazol-5-yl)-1-{[4-(hydroxymethyl)phenyl]methyl}urea

• ChemBase编号: 711256
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: c1(n(nc(c1)C)C1CCCCC1)NC(=O)NCc1ccc(cc1)CO
• Canonical SMILES: OCc1ccc(cc1)CNC(=O)Nc1cc(nn1C1CCCCC1)C
• InChI: InChI=1S/C19H26N4O2/c1-14-11-18(23(22-14)17-5-3-2-4-6-17)21-19(25)20-12-15-7-9-16(13-24)10-8-15/h7-11,17,24H,2-6,12-13H2,1H3,(H2,20,21,25)
• InChIKey: FWCVWMOJGADUGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-cyclohexyl-3-methyl-1H-pyrazol-5-yl)-1-{[4-(hydroxymethyl)phenyl]methyl}urea
• IUPAC传统名: 3-(2-cyclohexyl-5-methylpyrazol-3-yl)-1-{[4-(hydroxymethyl)phenyl]methyl}urea
• 别名: N-(1-cyclohexyl-3-methyl-1H-pyrazol-5-yl)-N'-[4-(hydroxymethyl)benzyl]urea

理论计算性质

JChem

• Acid pKa: 13.276292
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.5054975
• LogD (pH = 7.4): 2.505995
• Log P: 2.506002
• 摩尔折射率: 109.6853 cm^3
• 极化性: 37.204285 Å^3
• 极化表面积: 79.18 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: 3
• Log P: 2.84
• LOG S: -4.12
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 5