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

• ChemBase编号: 677003
• 分子式: C17H26N6O
• 平均质量: 330.42794
• 单一同位素质量: 330.21680948
• SMILES: c1(n(ncc1)C1CCCCC1)NC(=O)NC(Cc1[nH]nc(c1)C)C
• Canonical SMILES: CC(Cc1[nH]nc(c1)C)NC(=O)Nc1ccnn1C1CCCCC1
• InChI: InChI=1S/C17H26N6O/c1-12(10-14-11-13(2)21-22-14)19-17(24)20-16-8-9-18-23(16)15-6-4-3-5-7-15/h8-9,11-12,15H,3-7,10H2,1-2H3,(H,21,22)(H2,19,20,24)
• InChIKey: QYMQRSFXVKCIND-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.288836
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.9726839
• LogD (pH = 7.4): 1.9740535
• Log P: 1.9740715
• 摩尔折射率: 105.7185 cm^3
• 极化性: 35.25435 Å^3
• 极化表面积: 87.63 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 2.89
• LOG S: -4.08
• 极化表面积: 87.63 Å^2
• 可自由旋转的化学键: 5