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

• ChemBase编号: 483813
• 分子式: C17H21N3O3
• 平均质量: 315.36694
• 单一同位素质量: 315.15829155
• SMILES: c12c(n(nc1CO)C)CCN(C2)Cc1cc2c(OCCO2)cc1
• Canonical SMILES: OCc1nn(c2c1CN(CC2)Cc1ccc2c(c1)OCCO2)C
• InChI: InChI=1S/C17H21N3O3/c1-19-15-4-5-20(10-13(15)14(11-21)18-19)9-12-2-3-16-17(8-12)23-7-6-22-16/h2-3,8,21H,4-7,9-11H2,1H3
• InChIKey: DFBQPRIJAZFNNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [5-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl]methanol
• IUPAC传统名: [5-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-methyl-4H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl]methanol
• 别名: [5-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-methyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 14.013349
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.6101094
• LogD (pH = 7.4): 0.54443985
• Log P: 0.62541854
• 摩尔折射率: 98.6653 cm^3
• 极化性: 33.34511 Å^3
• 极化表面积: 59.75 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: 0.1
• LOG S: -0.58
• 极化表面积: 59.75 Å^2
• 可自由旋转的化学键: 3