[5-({3-[3-(dimethylamino)propoxy]phenyl}methyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl]methanol

• ChemBase编号: 519318
• 分子式: C19H28N4O2
• 平均质量: 344.45122
• 单一同位素质量: 344.22122616
• SMILES: c12c([nH]nc1CO)CCN(C2)Cc1cc(OCCCN(C)C)ccc1
• Canonical SMILES: OCc1n[nH]c2c1CN(CC2)Cc1cccc(c1)OCCCN(C)C
• InChI: InChI=1S/C19H28N4O2/c1-22(2)8-4-10-25-16-6-3-5-15(11-16)12-23-9-7-18-17(13-23)19(14-24)21-20-18/h3,5-6,11,24H,4,7-10,12-14H2,1-2H3,(H,20,21)
• InChIKey: NGZJTIBSMUGLNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [5-({3-[3-(dimethylamino)propoxy]phenyl}methyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl]methanol
• IUPAC传统名: [5-({3-[3-(dimethylamino)propoxy]phenyl}methyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl]methanol
• 别名: (5-{3-[3-(dimethylamino)propoxy]benzyl}-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl)methanol

理论计算性质

JChem

• Acid pKa: 13.238175
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.8926957
• LogD (pH = 7.4): -1.084065
• Log P: 0.909543
• 摩尔折射率: 101.8396 cm^3
• 极化性: 38.67451 Å^3
• 极化表面积: 64.62 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.42
• LOG S: -1.06
• 极化表面积: 64.62 Å^2
• 可自由旋转的化学键: 8