2-[3-(pyridin-4-yl)-5-{2H,3H-thieno[3,4-b][1,4]dioxin-5-yl}-1H-1,2,4-triazol-1-yl]acetic acid

• ChemBase编号: 794617
• 分子式: C15H12N4O4S
• 平均质量: 344.34518
• 单一同位素质量: 344.05792588
• SMILES: c1(c2c3c(cs2)OCCO3)nc(nn1CC(=O)O)c1ccncc1
• Canonical SMILES: OC(=O)Cn1nc(nc1c1scc2c1OCCO2)c1ccncc1
• InChI: InChI=1S/C15H12N4O4S/c20-11(21)7-19-15(13-12-10(8-24-13)22-5-6-23-12)17-14(18-19)9-1-3-16-4-2-9/h1-4,8H,5-7H2,(H,20,21)
• InChIKey: KUMUZXWCMDNAHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(pyridin-4-yl)-5-{2H,3H-thieno[3,4-b][1,4]dioxin-5-yl}-1H-1,2,4-triazol-1-yl]acetic acid
• IUPAC传统名: [3-(pyridin-4-yl)-5-{2H,3H-thieno[3,4-b][1,4]dioxin-5-yl}-1,2,4-triazol-1-yl]acetic acid
• 别名: [5-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-3-pyridin-4-yl-1H-1,2,4-triazol-1-yl]acetic acid

理论计算性质

JChem

• Acid pKa: 4.0814877
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.05243189
• LogD (pH = 7.4): -1.7291899
• Log P: 1.150562
• 摩尔折射率: 116.4232 cm^3
• 极化性: 33.154766 Å^3
• 极化表面积: 99.36 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: 7
• 质子供体: 1
• Log P: 1.73
• LOG S: -2.79
• 极化表面积: 99.36 Å^2
• 可自由旋转的化学键: 4