1-(4-cyclohexylphenyl)-3-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]urea

• ChemBase编号: 407698
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: c1(n(ncc1)C)C(NC(=O)Nc1ccc(cc1)C1CCCCC1)COC
• Canonical SMILES: COCC(c1ccnn1C)NC(=O)Nc1ccc(cc1)C1CCCCC1
• InChI: InChI=1S/C20H28N4O2/c1-24-19(12-13-21-24)18(14-26-2)23-20(25)22-17-10-8-16(9-11-17)15-6-4-3-5-7-15/h8-13,15,18H,3-7,14H2,1-2H3,(H2,22,23,25)
• InChIKey: QMNXZJMKGRYJAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-cyclohexylphenyl)-3-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]urea
• IUPAC传统名: 1-(4-cyclohexylphenyl)-3-[2-methoxy-1-(2-methylpyrazol-3-yl)ethyl]urea
• 别名: N-(4-cyclohexylphenyl)-N'-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]urea

理论计算性质

JChem

• Acid pKa: 13.794766
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.3011012
• LogD (pH = 7.4): 3.3012004
• Log P: 3.3012018
• 摩尔折射率: 114.7932 cm^3
• 极化性: 39.12054 Å^3
• 极化表面积: 68.18 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: 3.48
• LOG S: -4.77
• 极化表面积: 68.18 Å^2
• 可自由旋转的化学键: 6