3-(1-cyclohexyl-3-methyl-1H-pyrazol-5-yl)-1-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}urea

• ChemBase编号: 766197
• 分子式: C17H26N6O2
• 平均质量: 346.42734
• 单一同位素质量: 346.2117241
• SMILES: c1(n(nc(c1)C)C1CCCCC1)NC(=O)NCc1n[nH]c(c1)COC
• Canonical SMILES: COCc1[nH]nc(c1)CNC(=O)Nc1cc(nn1C1CCCCC1)C
• InChI: InChI=1S/C17H26N6O2/c1-12-8-16(23(22-12)15-6-4-3-5-7-15)19-17(24)18-10-13-9-14(11-25-2)21-20-13/h8-9,15H,3-7,10-11H2,1-2H3,(H,20,21)(H2,18,19,24)
• InChIKey: GAKUAODPWXULRJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.764991
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.4542427
• LogD (pH = 7.4): 1.4547602
• Log P: 1.4547853
• 摩尔折射率: 107.4792 cm^3
• 极化性: 35.96562 Å^3
• 极化表面积: 96.86 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: 3
• Log P: 1.86
• LOG S: -3.31
• 极化表面积: 96.86 Å^2
• 可自由旋转的化学键: 6