2-[3-(5-methylfuran-2-yl)-5-[2-(morpholin-4-yl)phenyl]-1H-1,2,4-triazol-1-yl]acetic acid

• ChemBase编号: 864316
• 分子式: C19H20N4O4
• 平均质量: 368.3865
• 单一同位素质量: 368.14845514
• SMILES: c1(nc(nn1CC(=O)O)c1oc(cc1)C)c1c(N2CCOCC2)cccc1
• Canonical SMILES: OC(=O)Cn1nc(nc1c1ccccc1N1CCOCC1)c1ccc(o1)C
• InChI: InChI=1S/C19H20N4O4/c1-13-6-7-16(27-13)18-20-19(23(21-18)12-17(24)25)14-4-2-3-5-15(14)22-8-10-26-11-9-22/h2-7H,8-12H2,1H3,(H,24,25)
• InChIKey: VPKQYHZDWINMJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(5-methylfuran-2-yl)-5-[2-(morpholin-4-yl)phenyl]-1H-1,2,4-triazol-1-yl]acetic acid
• IUPAC传统名: [3-(5-methylfuran-2-yl)-5-[2-(morpholin-4-yl)phenyl]-1,2,4-triazol-1-yl]acetic acid
• 别名: [3-(5-methyl-2-furyl)-5-(2-morpholin-4-ylphenyl)-1H-1,2,4-triazol-1-yl]acetic acid

理论计算性质

JChem

• Acid pKa: 4.5790462
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.7591847
• LogD (pH = 7.4): -0.025066346
• Log P: 2.7284691
• 摩尔折射率: 131.7765 cm^3
• 极化性: 38.125935 Å^3
• 极化表面积: 93.62 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.86
• LOG S: -3.08
• 极化表面积: 93.62 Å^2
• 可自由旋转的化学键: 5