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

• ChemBase编号: 505910
• 分子式: C17H17N3O4S
• 平均质量: 359.39958
• 单一同位素质量: 359.09397704
• SMILES: n1c(n(nc1c1oc(cc1)C)CC(=O)O)c1sc(cc1)C1OCCC1
• Canonical SMILES: OC(=O)Cn1nc(nc1c1ccc(s1)C1CCCO1)c1ccc(o1)C
• InChI: InChI=1S/C17H17N3O4S/c1-10-4-5-12(24-10)16-18-17(20(19-16)9-15(21)22)14-7-6-13(25-14)11-3-2-8-23-11/h4-7,11H,2-3,8-9H2,1H3,(H,21,22)
• InChIKey: ZEZIEXDGUVMSIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(5-methylfuran-2-yl)-5-[5-(oxolan-2-yl)thiophen-2-yl]-1H-1,2,4-triazol-1-yl]acetic acid
• IUPAC传统名: [3-(5-methylfuran-2-yl)-5-[5-(oxolan-2-yl)thiophen-2-yl]-1,2,4-triazol-1-yl]acetic acid
• 别名: {3-(5-methyl-2-furyl)-5-[5-(tetrahydrofuran-2-yl)-2-thienyl]-1H-1,2,4-triazol-1-yl}acetic acid

理论计算性质

JChem

• Acid pKa: 4.125493
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4898674
• LogD (pH = 7.4): -0.22401942
• Log P: 2.8797154
• 摩尔折射率: 123.7257 cm^3
• 极化性: 35.700542 Å^3
• 极化表面积: 90.38 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: 2.48
• LOG S: -3.54
• 极化表面积: 90.38 Å^2
• 可自由旋转的化学键: 5