6-[1-(2,3-dihydro-1H-inden-2-yl)-3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]-1,2-dihydropyridin-2-one

• ChemBase编号: 582072
• 分子式: C21H22N4O2
• 平均质量: 362.42498
• 单一同位素质量: 362.17427596
• SMILES: c1(n(nc(n1)C1CCOCC1)C1Cc2c(C1)cccc2)c1[nH]c(=O)ccc1
• Canonical SMILES: O=c1cccc([nH]1)c1nc(nn1C1Cc2c(C1)cccc2)C1CCOCC1
• InChI: InChI=1S/C21H22N4O2/c26-19-7-3-6-18(22-19)21-23-20(14-8-10-27-11-9-14)24-25(21)17-12-15-4-1-2-5-16(15)13-17/h1-7,14,17H,8-13H2,(H,22,26)
• InChIKey: HCMDZCRGZRSENG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[1-(2,3-dihydro-1H-inden-2-yl)-3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]-1,2-dihydropyridin-2-one
• IUPAC传统名: 6-[2-(2,3-dihydro-1H-inden-2-yl)-5-(oxan-4-yl)-1,2,4-triazol-3-yl]-1H-pyridin-2-one
• 别名: 6-[1-(2,3-dihydro-1H-inden-2-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: 10.350526
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1985137
• LogD (pH = 7.4): 2.1980765
• Log P: 2.1985211
• 摩尔折射率: 117.0056 cm^3
• 极化性: 38.77953 Å^3
• 极化表面积: 69.04 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: 4
• 质子供体: 1
• Log P: 1.64
• LOG S: -3.24
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 3