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

• ChemBase编号: 459664
• 分子式: C17H27N7O
• 平均质量: 345.44258
• 单一同位素质量: 345.22770852
• SMILES: c1(n(nc(c1)C)C1CCCCC1)NC(=O)NC(c1ncnn1CC)C
• Canonical SMILES: CCn1ncnc1C(NC(=O)Nc1cc(nn1C1CCCCC1)C)C
• InChI: InChI=1S/C17H27N7O/c1-4-23-16(18-11-19-23)13(3)20-17(25)21-15-10-12(2)22-24(15)14-8-6-5-7-9-14/h10-11,13-14H,4-9H2,1-3H3,(H2,20,21,25)
• InChIKey: BTBILFYEEXBZEM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.260282
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0128877
• LogD (pH = 7.4): 2.0134232
• Log P: 2.0134306
• 摩尔折射率: 119.5164 cm^3
• 极化性: 36.15124 Å^3
• 极化表面积: 89.66 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: 4
• 质子供体: 2
• Log P: 2.44
• LOG S: -3.8
• 极化表面积: 89.66 Å^2
• 可自由旋转的化学键: 5