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

• ChemBase编号: 474786
• 分子式: C19H19N3O3
• 平均质量: 337.37246
• 单一同位素质量: 337.14264148
• SMILES: c12c(n[nH]c1CCN(C2)Cc1oc(cc1)C)c1cc2c(OCO2)cc1
• Canonical SMILES: Cc1ccc(o1)CN1CCc2c(C1)c(n[nH]2)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H19N3O3/c1-12-2-4-14(25-12)9-22-7-6-16-15(10-22)19(21-20-16)13-3-5-17-18(8-13)24-11-23-17/h2-5,8H,6-7,9-11H2,1H3,(H,20,21)
• InChIKey: RLXXIYHFAFISSQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.395076
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.45135236
• LogD (pH = 7.4): 2.1436791
• Log P: 2.590605
• 摩尔折射率: 94.2699 cm^3
• 极化性: 36.844864 Å^3
• 极化表面积: 63.52 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: 5
• 质子供体: 1
• Log P: 3.25
• LOG S: -3.32
• 极化表面积: 63.52 Å^2
• 可自由旋转的化学键: 3