3-chloro-5-[3-(oxan-4-yl)-1-(pyridin-3-yl)-1H-1,2,4-triazol-5-yl]-1,2-dihydropyridin-2-one

• ChemBase编号: 578236
• 分子式: C17H16ClN5O2
• 平均质量: 357.79424
• 单一同位素质量: 357.09925246
• SMILES: c1(nc(nn1c1cnccc1)C1CCOCC1)c1cc(c(=O)[nH]c1)Cl
• Canonical SMILES: O=c1[nH]cc(cc1Cl)c1nc(nn1c1cccnc1)C1CCOCC1
• InChI: InChI=1S/C17H16ClN5O2/c18-14-8-12(9-20-17(14)24)16-21-15(11-3-6-25-7-4-11)22-23(16)13-2-1-5-19-10-13/h1-2,5,8-11H,3-4,6-7H2,(H,20,24)
• InChIKey: NOBMQMBJZVNHRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-5-[3-(oxan-4-yl)-1-(pyridin-3-yl)-1H-1,2,4-triazol-5-yl]-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-chloro-5-[5-(oxan-4-yl)-2-(pyridin-3-yl)-1,2,4-triazol-3-yl]-1H-pyridin-2-one
• 别名: 3-chloro-5-[1-pyridin-3-yl-3-(tetrahydro-2H-pyran-4-yl)-1H-1,2,4-triazol-5-yl]pyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 9.795264
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8010988
• LogD (pH = 7.4): 1.8793128
• Log P: 1.8820499
• 摩尔折射率: 95.4448 cm^3
• 极化性: 35.87678 Å^3
• 极化表面积: 81.93 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: 0.21
• LOG S: -3.3
• 极化表面积: 85.69 Å^2
• 可自由旋转的化学键: 3