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

• ChemBase编号: 792409
• 分子式: C14H15N3O5S
• 平均质量: 337.351
• 单一同位素质量: 337.0732416
• SMILES: c1(c2c(cs1)OCCO2)C(=O)NC(c1c([nH]nc1C)C)C(=O)O
• Canonical SMILES: O=C(c1scc2c1OCCO2)NC(c1c(C)n[nH]c1C)C(=O)O
• InChI: InChI=1S/C14H15N3O5S/c1-6-9(7(2)17-16-6)10(14(19)20)15-13(18)12-11-8(5-23-12)21-3-4-22-11/h5,10H,3-4H2,1-2H3,(H,15,18)(H,16,17)(H,19,20)
• InChIKey: TVCSGZAVBCTMNE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6951246
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.5004212
• LogD (pH = 7.4): -2.861162
• Log P: -0.05097081
• 摩尔折射率: 81.7515 cm^3
• 极化性: 30.494444 Å^3
• 极化表面积: 113.54 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: 6
• 质子供体: 3
• Log P: 1.15
• LOG S: -2.64
• 极化表面积: 113.54 Å^2
• 可自由旋转的化学键: 4