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

• ChemBase编号: 682856
• 分子式: C19H23N7O
• 平均质量: 365.43222
• 单一同位素质量: 365.19640839
• SMILES: n1(c(nnc1)CNC(=O)Nc1cc(n2nccc2)ccc1)C1CCCCC1
• Canonical SMILES: O=C(Nc1cccc(c1)n1cccn1)NCc1nncn1C1CCCCC1
• InChI: InChI=1S/C19H23N7O/c27-19(23-15-6-4-9-17(12-15)26-11-5-10-22-26)20-13-18-24-21-14-25(18)16-7-2-1-3-8-16/h4-6,9-12,14,16H,1-3,7-8,13H2,(H2,20,23,27)
• InChIKey: SAQWGKOCIJDGGK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.286285
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9284009
• LogD (pH = 7.4): 1.928567
• Log P: 1.9285697
• 摩尔折射率: 105.8776 cm^3
• 极化性: 39.191063 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: 2.38
• LOG S: -3.9
• 极化表面积: 89.66 Å^2
• 可自由旋转的化学键: 5