1-{[3-(5-methylfuran-2-yl)-1-(6-methylpyridin-2-yl)-1H-1,2,4-triazol-5-yl]methyl}-1,2-dihydropyridin-2-one

• ChemBase编号: 358617
• 分子式: C19H17N5O2
• 平均质量: 347.37058
• 单一同位素质量: 347.13822481
• SMILES: n1(c(nc(n1)c1oc(cc1)C)Cn1c(=O)cccc1)c1nc(ccc1)C
• Canonical SMILES: Cc1cccc(n1)n1nc(nc1Cn1ccccc1=O)c1ccc(o1)C
• InChI: InChI=1S/C19H17N5O2/c1-13-6-5-7-16(20-13)24-17(12-23-11-4-3-8-18(23)25)21-19(22-24)15-10-9-14(2)26-15/h3-11H,12H2,1-2H3
• InChIKey: IMKWKJKHBZLTKT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8608842
• LogD (pH = 7.4): 2.861012
• Log P: 2.8610137
• 摩尔折射率: 110.1172 cm^3
• 极化性: 36.69039 Å^3
• 极化表面积: 77.05 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: 2.0
• LOG S: -3.44
• 极化表面积: 78.74 Å^2
• 可自由旋转的化学键: 4