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

• ChemBase编号: 388316
• 分子式: C17H26N6O2
• 平均质量: 346.42734
• 单一同位素质量: 346.2117241
• SMILES: c1(n(ncc1)C1CCCCC1)NC(=O)NC(c1n(ncc1)C)COC
• Canonical SMILES: COCC(c1ccnn1C)NC(=O)Nc1ccnn1C1CCCCC1
• InChI: InChI=1S/C17H26N6O2/c1-22-15(8-10-18-22)14(12-25-2)20-17(24)21-16-9-11-19-23(16)13-6-4-3-5-7-13/h8-11,13-14H,3-7,12H2,1-2H3,(H2,20,21,24)
• InChIKey: LLKNDIAFZHVAQN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.266424
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5024712
• LogD (pH = 7.4): 1.5026315
• Log P: 1.5026342
• 摩尔折射率: 117.7725 cm^3
• 极化性: 35.968956 Å^3
• 极化表面积: 86.0 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: 4
• 质子供体: 2
• Log P: 1.64
• LOG S: -3.13
• 极化表面积: 86.0 Å^2
• 可自由旋转的化学键: 6