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

• ChemBase编号: 590538
• 分子式: C14H13Cl2N3O2
• 平均质量: 326.17792
• 单一同位素质量: 325.03848203
• SMILES: c12c(n[nH]c2)CCN(C1)C(=O)COc1c(cc(cc1)Cl)Cl
• Canonical SMILES: Clc1ccc(c(c1)Cl)OCC(=O)N1CCc2c(C1)c[nH]n2
• InChI: InChI=1S/C14H13Cl2N3O2/c15-10-1-2-13(11(16)5-10)21-8-14(20)19-4-3-12-9(7-19)6-17-18-12/h1-2,5-6H,3-4,7-8H2,(H,17,18)
• InChIKey: ZRPVMCZJPQPVCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,4-dichlorophenoxy)-1-{2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}ethan-1-one
• IUPAC传统名: 2-(2,4-dichlorophenoxy)-1-{2H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}ethanone
• 别名: 5-[(2,4-dichlorophenoxy)acetyl]-4,5,6,7-tetrahydro-2H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 13.643183
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2403715
• LogD (pH = 7.4): 2.2404249
• Log P: 2.2404258
• 摩尔折射率: 80.8628 cm^3
• 极化性: 30.940788 Å^3
• 极化表面积: 58.22 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: 3
• 质子供体: 1
• Log P: 2.34
• LOG S: -3.58
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 3