1-{[1-(2-methylpyridin-4-yl)-3-(pyridin-4-yl)-1H-1,2,4-triazol-5-yl]methyl}piperidin-2-one

• ChemBase编号: 529785
• 分子式: C19H20N6O
• 平均质量: 348.4017
• 单一同位素质量: 348.16985929
• SMILES: c1(n(nc(n1)c1ccncc1)c1cc(ncc1)C)CN1C(=O)CCCC1
• Canonical SMILES: O=C1CCCCN1Cc1nc(nn1c1ccnc(c1)C)c1ccncc1
• InChI: InChI=1S/C19H20N6O/c1-14-12-16(7-10-21-14)25-17(13-24-11-3-2-4-18(24)26)22-19(23-25)15-5-8-20-9-6-15/h5-10,12H,2-4,11,13H2,1H3
• InChIKey: ZAQORCMGKXLBCY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.058969397
• LogD (pH = 7.4): 0.76537913
• Log P: 1.4259984
• 摩尔折射率: 108.9198 cm^3
• 极化性: 38.292675 Å^3
• 极化表面积: 76.8 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: 0
• Log P: 1.82
• LOG S: -3.29
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 4