4-(5-{2H,3H-thieno[3,4-b][1,4]dioxine-5-carbonyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-2-yl)-1H-pyrazole

• ChemBase编号: 772846
• 分子式: C16H15N5O3S
• 平均质量: 357.387
• 单一同位素质量: 357.08956037
• SMILES: c1(c2c(cs1)OCCO2)C(=O)N1Cc2nc([nH]c2CC1)c1c[nH]nc1
• Canonical SMILES: O=C(c1scc2c1OCCO2)N1CCc2c(C1)nc([nH]2)c1c[nH]nc1
• InChI: InChI=1S/C16H15N5O3S/c22-16(14-13-12(8-25-14)23-3-4-24-13)21-2-1-10-11(7-21)20-15(19-10)9-5-17-18-6-9/h5-6,8H,1-4,7H2,(H,17,18)(H,19,20)
• InChIKey: DALOHGIMYKIBGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-{2H,3H-thieno[3,4-b][1,4]dioxine-5-carbonyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-2-yl)-1H-pyrazole
• IUPAC传统名: 4-(5-{2H,3H-thieno[3,4-b][1,4]dioxine-5-carbonyl}-1H,4H,6H,7H-imidazo[4,5-c]pyridin-2-yl)-1H-pyrazole
• 别名: 5-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-ylcarbonyl)-2-(1H-pyrazol-4-yl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 11.11349
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.33522785
• LogD (pH = 7.4): 0.44321358
• Log P: 0.44486952
• 摩尔折射率: 101.9088 cm^3
• 极化性: 34.50863 Å^3
• 极化表面积: 96.13 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.5
• LOG S: -3.09
• 极化表面积: 96.13 Å^2
• 可自由旋转的化学键: 2