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

• ChemBase编号: 823637
• 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)c1[nH]c(=O)ccc1)c1c(cncc1)C
• Canonical SMILES: O=c1cccc([nH]1)c1nc(nn1c1ccncc1C)C(C)C
• InChI: InChI=1S/C16H17N5O/c1-10(2)15-19-16(12-5-4-6-14(22)18-12)21(20-15)13-7-8-17-9-11(13)3/h4-10H,1-3H3,(H,18,22)
• InChIKey: UMIGWUSMAXUNQU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.337479
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.914625
• LogD (pH = 7.4): 1.4892666
• Log P: 1.904778
• 摩尔折射率: 87.4515 cm^3
• 极化性: 32.10774 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: 1.73
• LOG S: -2.83
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 3