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

• ChemBase编号: 567342
• 分子式: C17H16N4O
• 平均质量: 292.33514
• 单一同位素质量: 292.13241115
• SMILES: c1(n(nc(n1)C)c1cc2c(cc1)CCC2)c1[nH]c(=O)ccc1
• Canonical SMILES: Cc1nn(c(n1)c1cccc(=O)[nH]1)c1ccc2c(c1)CCC2
• InChI: InChI=1S/C17H16N4O/c1-11-18-17(15-6-3-7-16(22)19-15)21(20-11)14-9-8-12-4-2-5-13(12)10-14/h3,6-10H,2,4-5H2,1H3,(H,19,22)
• InChIKey: OPYNSPMXJCDURK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[1-(2,3-dihydro-1H-inden-5-yl)-3-methyl-1H-1,2,4-triazol-5-yl]-1,2-dihydropyridin-2-one
• IUPAC传统名: 6-[2-(2,3-dihydro-1H-inden-5-yl)-5-methyl-1,2,4-triazol-3-yl]-1H-pyridin-2-one
• 别名: 6-[1-(2,3-dihydro-1H-inden-5-yl)-3-methyl-1H-1,2,4-triazol-5-yl]pyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 10.336655
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.402518
• LogD (pH = 7.4): 2.4020665
• Log P: 2.4025254
• 摩尔折射率: 88.247 cm^3
• 极化性: 32.198734 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.71
• LOG S: -3.65
• 极化表面积: 63.57 Å^2
• 可自由旋转的化学键: 2