3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-{1H-imidazo[4,5-b]pyridin-2-yl}-1-methyl-1H-pyrazole

• ChemBase编号: 579024
• 分子式: C18H15N5O2
• 平均质量: 333.344
• 单一同位素质量: 333.12257475
• SMILES: c1(c2nc3c([nH]2)cccn3)c(nn(c1)C)c1cc2c(OCCO2)cc1
• Canonical SMILES: Cn1nc(c(c1)c1nc2c([nH]1)cccn2)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C18H15N5O2/c1-23-10-12(17-20-13-3-2-6-19-18(13)21-17)16(22-23)11-4-5-14-15(9-11)25-8-7-24-14/h2-6,9-10H,7-8H2,1H3,(H,19,20,21)
• InChIKey: DOCJJGZASMNUJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-{1H-imidazo[4,5-b]pyridin-2-yl}-1-methyl-1H-pyrazole
• IUPAC传统名: 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-{1H-imidazo[4,5-b]pyridin-2-yl}-1-methylpyrazole
• 别名: 2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-1H-pyrazol-4-yl]-1H-imidazo[4,5-b]pyridine

理论计算性质

JChem

• Acid pKa: 9.281835
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3652618
• LogD (pH = 7.4): 2.3607044
• Log P: 2.3656747
• 摩尔折射率: 114.111 cm^3
• 极化性: 37.20216 Å^3
• 极化表面积: 77.85 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: 1
• Log P: 2.02
• LOG S: -3.36
• 极化表面积: 77.85 Å^2
• 可自由旋转的化学键: 2