5-[1-cyclohexyl-3-(pyridin-4-yl)-1H-1,2,4-triazol-5-yl]-3,4-dihydropyrimidin-4-one

• ChemBase编号: 533048
• 分子式: C17H18N6O
• 平均质量: 322.36442
• 单一同位素质量: 322.15420923
• SMILES: c1(nc(nn1C1CCCCC1)c1ccncc1)c1c(=O)[nH]cnc1
• Canonical SMILES: O=c1[nH]cncc1c1nc(nn1C1CCCCC1)c1ccncc1
• InChI: InChI=1S/C17H18N6O/c24-17-14(10-19-11-20-17)16-21-15(12-6-8-18-9-7-12)22-23(16)13-4-2-1-3-5-13/h6-11,13H,1-5H2,(H,19,20,24)
• InChIKey: RFTNYTCSEOGCEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-cyclohexyl-3-(pyridin-4-yl)-1H-1,2,4-triazol-5-yl]-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 5-[2-cyclohexyl-5-(pyridin-4-yl)-1,2,4-triazol-3-yl]-3H-pyrimidin-4-one
• 别名: 5-(1-cyclohexyl-3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.208375
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4430878
• LogD (pH = 7.4): 2.4381459
• Log P: 2.4442785
• 摩尔折射率: 111.1344 cm^3
• 极化性: 34.282066 Å^3
• 极化表面积: 85.06 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.35
• LOG S: -2.7
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 3