3-(1-cyclohexyl-1H-pyrazol-5-yl)-1-[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]urea

• ChemBase编号: 712537
• 分子式: C16H25N7O
• 平均质量: 331.416
• 单一同位素质量: 331.21205846
• SMILES: c1(n(ncc1)C1CCCCC1)NC(=O)NCCc1n(cnn1)CC
• Canonical SMILES: CCn1cnnc1CCNC(=O)Nc1ccnn1C1CCCCC1
• InChI: InChI=1S/C16H25N7O/c1-2-22-12-18-21-15(22)8-10-17-16(24)20-14-9-11-19-23(14)13-6-4-3-5-7-13/h9,11-13H,2-8,10H2,1H3,(H2,17,20,24)
• InChIKey: KNVZBGCHTHKZPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-cyclohexyl-1H-pyrazol-5-yl)-1-[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]urea
• IUPAC传统名: 3-(2-cyclohexylpyrazol-3-yl)-1-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]urea
• 别名: N-(1-cyclohexyl-1H-pyrazol-5-yl)-N'-[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]urea

理论计算性质

JChem

• Acid pKa: 13.31341
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.95349866
• LogD (pH = 7.4): 0.9537196
• Log P: 0.95372295
• 摩尔折射率: 105.1206 cm^3
• 极化性: 34.404675 Å^3
• 极化表面积: 89.66 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: 1.8
• LOG S: -3.15
• 极化表面积: 89.66 Å^2
• 可自由旋转的化学键: 6