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

• ChemBase编号: 526295
• 分子式: C14H22N8O
• 平均质量: 318.37748
• 单一同位素质量: 318.19165736
• SMILES: c1(ncn(n1)CC)NC(=O)NCc1n(cnn1)C1CCCCC1
• Canonical SMILES: CCn1cnc(n1)NC(=O)NCc1nncn1C1CCCCC1
• InChI: InChI=1S/C14H22N8O/c1-2-21-9-16-13(20-21)18-14(23)15-8-12-19-17-10-22(12)11-6-4-3-5-7-11/h9-11H,2-8H2,1H3,(H2,15,18,20,23)
• InChIKey: OAKLGEGRCVBSTN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.6710415
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.6195735
• LogD (pH = 7.4): 0.6196621
• Log P: 0.6196856
• 摩尔折射率: 100.288 cm^3
• 极化性: 31.730711 Å^3
• 极化表面积: 102.55 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: 5
• 质子供体: 2
• Log P: 0.68
• LOG S: -2.1
• 极化表面积: 102.55 Å^2
• 可自由旋转的化学键: 5