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

• ChemBase编号: 821203
• 分子式: C18H30N4O2
• 平均质量: 334.4564
• 单一同位素质量: 334.23687622
• SMILES: c1(n(nc(c1)C)C1CCCCC1)NC(=O)NCC1(O)CCCCC1
• Canonical SMILES: O=C(Nc1cc(nn1C1CCCCC1)C)NCC1(O)CCCCC1
• InChI: InChI=1S/C18H30N4O2/c1-14-12-16(22(21-14)15-8-4-2-5-9-15)20-17(23)19-13-18(24)10-6-3-7-11-18/h12,15,24H,2-11,13H2,1H3,(H2,19,20,23)
• InChIKey: MLTBDGQGPWVJSB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.261017
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.5813112
• LogD (pH = 7.4): 2.5818088
• Log P: 2.5818157
• 摩尔折射率: 105.4529 cm^3
• 极化性: 36.108997 Å^3
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 3.32
• LOG S: -4.47
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 4