2-(2,4-dichlorophenoxy)-1-[3-(hydroxymethyl)-1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]ethan-1-one

• ChemBase编号: 816612
• 分子式: C16H17Cl2N3O3
• 平均质量: 370.23048
• 单一同位素质量: 369.06469678
• SMILES: c12c(n(nc1CO)C)CCN(C2)C(=O)COc1c(cc(cc1)Cl)Cl
• Canonical SMILES: OCc1nn(c2c1CN(CC2)C(=O)COc1ccc(cc1Cl)Cl)C
• InChI: InChI=1S/C16H17Cl2N3O3/c1-20-14-4-5-21(7-11(14)13(8-22)19-20)16(23)9-24-15-3-2-10(17)6-12(15)18/h2-3,6,22H,4-5,7-9H2,1H3
• InChIKey: OULXEGRFIRKKGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,4-dichlorophenoxy)-1-[3-(hydroxymethyl)-1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]ethan-1-one
• IUPAC传统名: 2-(2,4-dichlorophenoxy)-1-[3-(hydroxymethyl)-1-methyl-4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
• 别名: {5-[(2,4-dichlorophenoxy)acetyl]-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: 13.973605
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.339688
• LogD (pH = 7.4): 1.3396999
• Log P: 1.3397002
• 摩尔折射率: 102.9382 cm^3
• 极化性: 35.18458 Å^3
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.17
• LOG S: -2.9
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 4