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

• ChemBase编号: 767562
• 分子式: C18H23N5O
• 平均质量: 325.40812
• 单一同位素质量: 325.19026038
• SMILES: n1(c(nnc1)CNC(=O)Nc1ccc(C=C)cc1)C1CCCCC1
• Canonical SMILES: C=Cc1ccc(cc1)NC(=O)NCc1nncn1C1CCCCC1
• InChI: InChI=1S/C18H23N5O/c1-2-14-8-10-15(11-9-14)21-18(24)19-12-17-22-20-13-23(17)16-6-4-3-5-7-16/h2,8-11,13,16H,1,3-7,12H2,(H2,19,21,24)
• InChIKey: ZRISZEGPGVKPGG-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-(4-ethenylphenyl)urea
• IUPAC传统名: 3-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]-1-(4-ethenylphenyl)urea
• 别名: N-[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl]-N'-(4-vinylphenyl)urea

理论计算性质

JChem

• Acid pKa: 13.646678
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.5793414
• LogD (pH = 7.4): 2.5794516
• Log P: 2.5794532
• 摩尔折射率: 97.2022 cm^3
• 极化性: 35.623108 Å^3
• 极化表面积: 71.84 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: 2
• Log P: 2.96
• LOG S: -4.1
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 5