{5-[2-(2H-1,3-benzodioxol-5-ylmethyl)propyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl}methanol

• ChemBase编号: 654319
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: c12c([nH]nc1CO)CCN(C2)CC(Cc1cc2c(OCO2)cc1)C
• Canonical SMILES: OCc1n[nH]c2c1CN(CC2)CC(Cc1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C18H23N3O3/c1-12(6-13-2-3-17-18(7-13)24-11-23-17)8-21-5-4-15-14(9-21)16(10-22)20-19-15/h2-3,7,12,22H,4-6,8-11H2,1H3,(H,19,20)
• InChIKey: ZEVIDNUWOYSNSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {5-[2-(2H-1,3-benzodioxol-5-ylmethyl)propyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl}methanol
• IUPAC传统名: {5-[2-(2H-1,3-benzodioxol-5-ylmethyl)propyl]-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl}methanol
• 别名: {5-[3-(1,3-benzodioxol-5-yl)-2-methylpropyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 13.238467
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.9364479
• LogD (pH = 7.4): 0.83766675
• Log P: 1.7100462
• 摩尔折射率: 92.0864 cm^3
• 极化性: 35.186974 Å^3
• 极化表面积: 70.61 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.87
• LOG S: -2.19
• 极化表面积: 70.61 Å^2
• 可自由旋转的化学键: 5