3-(2H-1,3-benzodioxol-5-yl)-5-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine

• ChemBase编号: 725346
• 分子式: C19H19N3O5
• 平均质量: 369.37126
• 单一同位素质量: 369.13247072
• SMILES: c12c(n[nH]c2CCN(C(=O)C2=C(OCCO2)C)C1)c1cc2c(OCO2)cc1
• Canonical SMILES: CC1=C(OCCO1)C(=O)N1CCc2c(C1)c(n[nH]2)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H19N3O5/c1-11-18(25-7-6-24-11)19(23)22-5-4-14-13(9-22)17(21-20-14)12-2-3-15-16(8-12)27-10-26-15/h2-3,8H,4-7,9-10H2,1H3,(H,20,21)
• InChIKey: YNEPGUQJBMHNQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2H-1,3-benzodioxol-5-yl)-5-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine
• IUPAC传统名: 3-(2H-1,3-benzodioxol-5-yl)-5-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine
• 别名: 3-(1,3-benzodioxol-5-yl)-5-[(3-methyl-5,6-dihydro-1,4-dioxin-2-yl)carbonyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.068773
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.60681766
• LogD (pH = 7.4): 0.60690904
• Log P: 0.6069103
• 摩尔折射率: 98.3332 cm^3
• 极化性: 38.033833 Å^3
• 极化表面积: 85.91 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: 6
• 质子供体: 1
• Log P: 1.62
• LOG S: -3.83
• 极化表面积: 85.91 Å^2
• 可自由旋转的化学键: 2