{5-[(2,6-dichloro-3,4-dimethoxyphenyl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl}methanol

• ChemBase编号: 827671
• 分子式: C16H19Cl2N3O3
• 平均质量: 372.24636
• 单一同位素质量: 371.08034684
• SMILES: c12c([nH]nc1CO)CCN(C2)Cc1c(c(c(cc1Cl)OC)OC)Cl
• Canonical SMILES: COc1cc(Cl)c(c(c1OC)Cl)CN1CCc2c(C1)c(CO)n[nH]2
• InChI: InChI=1S/C16H19Cl2N3O3/c1-23-14-5-11(17)9(15(18)16(14)24-2)6-21-4-3-12-10(7-21)13(8-22)20-19-12/h5,22H,3-4,6-8H2,1-2H3,(H,19,20)
• InChIKey: JOHZWTCLIMBWAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {5-[(2,6-dichloro-3,4-dimethoxyphenyl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl}methanol
• IUPAC传统名: {5-[(2,6-dichloro-3,4-dimethoxyphenyl)methyl]-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl}methanol
• 别名: [5-(2,6-dichloro-3,4-dimethoxybenzyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 13.238132
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.6669687
• LogD (pH = 7.4): 1.8778797
• Log P: 1.8813568
• 摩尔折射率: 95.0279 cm^3
• 极化性: 36.16118 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: 2.03
• LOG S: -2.64
• 极化表面积: 70.61 Å^2
• 可自由旋转的化学键: 5