1-[(1-hydroxycyclohexyl)methyl]-3-[1-(1-phenylethyl)-1H-pyrazol-5-yl]urea

• ChemBase编号: 346968
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: c1(n(ncc1)C(c1ccccc1)C)NC(=O)NCC1(O)CCCCC1
• Canonical SMILES: CC(n1nccc1NC(=O)NCC1(O)CCCCC1)c1ccccc1
• InChI: InChI=1S/C19H26N4O2/c1-15(16-8-4-2-5-9-16)23-17(10-13-21-23)22-18(24)20-14-19(25)11-6-3-7-12-19/h2,4-5,8-10,13,15,25H,3,6-7,11-12,14H2,1H3,(H2,20,22,24)
• InChIKey: KNXAHEZMAPDAAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-hydroxycyclohexyl)methyl]-3-[1-(1-phenylethyl)-1H-pyrazol-5-yl]urea
• IUPAC传统名: 1-[(1-hydroxycyclohexyl)methyl]-3-[2-(1-phenylethyl)pyrazol-3-yl]urea
• 别名: N-[(1-hydroxycyclohexyl)methyl]-N'-[1-(1-phenylethyl)-1H-pyrazol-5-yl]urea

理论计算性质

JChem

• Acid pKa: 13.240684
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.7921662
• LogD (pH = 7.4): 2.7922218
• Log P: 2.7922232
• 摩尔折射率: 108.8786 cm^3
• 极化性: 37.290546 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: 2.76
• LOG S: -4.05
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 5