3-{[1-cyclohexyl-3-(pyridin-4-yl)-1H-1,2,4-triazol-5-yl]methyl}imidazolidine-2,4-dione

• ChemBase编号: 335055
• 分子式: C17H20N6O2
• 平均质量: 340.3797
• 单一同位素质量: 340.16477391
• SMILES: c1(nc(nn1C1CCCCC1)c1ccncc1)CN1C(=O)NCC1=O
• Canonical SMILES: O=C1NCC(=O)N1Cc1nc(nn1C1CCCCC1)c1ccncc1
• InChI: InChI=1S/C17H20N6O2/c24-15-10-19-17(25)22(15)11-14-20-16(12-6-8-18-9-7-12)21-23(14)13-4-2-1-3-5-13/h6-9,13H,1-5,10-11H2,(H,19,25)
• InChIKey: XSQZZMGASLJPTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[1-cyclohexyl-3-(pyridin-4-yl)-1H-1,2,4-triazol-5-yl]methyl}imidazolidine-2,4-dione
• IUPAC传统名: 3-{[2-cyclohexyl-5-(pyridin-4-yl)-1,2,4-triazol-3-yl]methyl}imidazolidine-2,4-dione
• 别名: 3-[(1-cyclohexyl-3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]imidazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 12.009653
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3561045
• LogD (pH = 7.4): 1.3572141
• Log P: 1.357239
• 摩尔折射率: 112.2283 cm^3
• 极化性: 34.959503 Å^3
• 极化表面积: 93.01 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: 5
• 质子供体: 1
• Log P: 1.27
• LOG S: -2.77
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 4