1-[3-(2,3-dihydro-1,4-benzodioxin-2-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-2-(3-methyl-1,2-oxazol-5-yl)ethan-1-one

• ChemBase编号: 486803
• 分子式: C20H20N4O4
• 平均质量: 380.3972
• 单一同位素质量: 380.14845514
• SMILES: c12c(n[nH]c1CCN(C2)C(=O)Cc1onc(c1)C)C1Oc2c(OC1)cccc2
• Canonical SMILES: O=C(N1CCc2c(C1)c(n[nH]2)C1COc2c(O1)cccc2)Cc1onc(c1)C
• InChI: InChI=1S/C20H20N4O4/c1-12-8-13(28-23-12)9-19(25)24-7-6-15-14(10-24)20(22-21-15)18-11-26-16-4-2-3-5-17(16)27-18/h2-5,8,18H,6-7,9-11H2,1H3,(H,21,22)
• InChIKey: ODMRLVPCQMNCHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(2,3-dihydro-1,4-benzodioxin-2-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-2-(3-methyl-1,2-oxazol-5-yl)ethan-1-one
• IUPAC传统名: 1-[3-(2,3-dihydro-1,4-benzodioxin-2-yl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-2-(3-methyl-1,2-oxazol-5-yl)ethanone
• 别名: 3-(2,3-dihydro-1,4-benzodioxin-2-yl)-5-[(3-methylisoxazol-5-yl)acetyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.155575
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9581812
• LogD (pH = 7.4): 0.95819175
• Log P: 0.9581994
• 摩尔折射率: 101.2828 cm^3
• 极化性: 38.115997 Å^3
• 极化表面积: 93.48 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.18
• LOG S: -3.83
• 极化表面积: 93.48 Å^2
• 可自由旋转的化学键: 3