{[1-cyclohexyl-3-(oxolan-3-yl)-1H-1,2,4-triazol-5-yl]methyl}urea

• ChemBase编号: 595438
• 分子式: C14H23N5O2
• 平均质量: 293.36472
• 单一同位素质量: 293.185175
• SMILES: n1n(c(nc1C1COCC1)CNC(=O)N)C1CCCCC1
• Canonical SMILES: NC(=O)NCc1nc(nn1C1CCCCC1)C1COCC1
• InChI: InChI=1S/C14H23N5O2/c15-14(20)16-8-12-17-13(10-6-7-21-9-10)18-19(12)11-4-2-1-3-5-11/h10-11H,1-9H2,(H3,15,16,20)
• InChIKey: CHAJHJRDKVFJLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1-cyclohexyl-3-(oxolan-3-yl)-1H-1,2,4-triazol-5-yl]methyl}urea
• IUPAC传统名: [2-cyclohexyl-5-(oxolan-3-yl)-1,2,4-triazol-3-yl]methylurea
• 别名: N-{[1-cyclohexyl-3-(tetrahydrofuran-3-yl)-1H-1,2,4-triazol-5-yl]methyl}urea

理论计算性质

JChem

• Acid pKa: 14.764404
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.8169543
• LogD (pH = 7.4): 0.8169747
• Log P: 0.816975
• 摩尔折射率: 89.6907 cm^3
• 极化性: 29.831078 Å^3
• 极化表面积: 95.06 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.17
• LOG S: -2.79
• 极化表面积: 95.06 Å^2
• 可自由旋转的化学键: 4