3-(1-cyclohexyl-1H-pyrazol-5-yl)-1-(3-hydroxy-3-phenylpropyl)-1-methylurea

• ChemBase编号: 385921
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: c1(NC(=O)N(CCC(c2ccccc2)O)C)n(ncc1)C1CCCCC1
• Canonical SMILES: OC(c1ccccc1)CCN(C(=O)Nc1ccnn1C1CCCCC1)C
• InChI: InChI=1S/C20H28N4O2/c1-23(15-13-18(25)16-8-4-2-5-9-16)20(26)22-19-12-14-21-24(19)17-10-6-3-7-11-17/h2,4-5,8-9,12,14,17-18,25H,3,6-7,10-11,13,15H2,1H3,(H,22,26)
• InChIKey: HXGHYZAGELUNDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-cyclohexyl-1H-pyrazol-5-yl)-1-(3-hydroxy-3-phenylpropyl)-1-methylurea
• IUPAC传统名: 3-(2-cyclohexylpyrazol-3-yl)-1-(3-hydroxy-3-phenylpropyl)-1-methylurea
• 别名: N'-(1-cyclohexyl-1H-pyrazol-5-yl)-N-(3-hydroxy-3-phenylpropyl)-N-methylurea

理论计算性质

JChem

• Acid pKa: 13.204784
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.7952201
• LogD (pH = 7.4): 2.795281
• Log P: 2.7952824
• 摩尔折射率: 114.0025 cm^3
• 极化性: 39.128197 Å^3
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.99
• LOG S: -4.35
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 6