5-[3-(5-methylfuran-2-yl)-1-propyl-1H-1,2,4-triazol-5-yl]-4-oxo-1-(propan-2-yl)-1,4-dihydropyridine-3-carboxylic acid

• ChemBase编号: 688900
• 分子式: C19H22N4O4
• 平均质量: 370.40238
• 单一同位素质量: 370.1641052
• SMILES: c1(c2nc(nn2CCC)c2oc(cc2)C)c(=O)c(cn(c1)C(C)C)C(=O)O
• Canonical SMILES: CCCn1nc(nc1c1cn(cc(c1=O)C(=O)O)C(C)C)c1ccc(o1)C
• InChI: InChI=1S/C19H22N4O4/c1-5-8-23-18(20-17(21-23)15-7-6-12(4)27-15)13-9-22(11(2)3)10-14(16(13)24)19(25)26/h6-7,9-11H,5,8H2,1-4H3,(H,25,26)
• InChIKey: IJEXVQVVAGMBNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(5-methylfuran-2-yl)-1-propyl-1H-1,2,4-triazol-5-yl]-4-oxo-1-(propan-2-yl)-1,4-dihydropyridine-3-carboxylic acid
• IUPAC传统名: 1-isopropyl-5-[5-(5-methylfuran-2-yl)-2-propyl-1,2,4-triazol-3-yl]-4-oxopyridine-3-carboxylic acid
• 别名: 1-isopropyl-5-[3-(5-methyl-2-furyl)-1-propyl-1H-1,2,4-triazol-5-yl]-4-oxo-1,4-dihydropyridine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.7349112
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.6087048
• LogD (pH = 7.4): 0.04924616
• Log P: 3.3747542
• 摩尔折射率: 122.3839 cm^3
• 极化性: 37.818466 Å^3
• 极化表面积: 101.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.34
• LOG S: -3.5
• 极化表面积: 103.15 Å^2
• 可自由旋转的化学键: 6