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

• ChemBase编号: 397909
• 分子式: C16H17N5O
• 平均质量: 295.33908
• 单一同位素质量: 295.14331019
• SMILES: n1(c(nc(n1)C(C)C)c1cc(=O)[nH]c(c1)C)c1ncccc1
• Canonical SMILES: CC(c1nn(c(n1)c1cc(C)[nH]c(=O)c1)c1ccccn1)C
• InChI: InChI=1S/C16H17N5O/c1-10(2)15-19-16(12-8-11(3)18-14(22)9-12)21(20-15)13-6-4-5-7-17-13/h4-10H,1-3H3,(H,18,22)
• InChIKey: LCPPLULNBVNKFC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.47841
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8682294
• LogD (pH = 7.4): 2.8682241
• Log P: 2.8682578
• 摩尔折射率: 87.2368 cm^3
• 极化性: 31.523731 Å^3
• 极化表面积: 72.7 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: 1.33
• LOG S: -2.49
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 3