3-(3-chlorophenoxymethyl)-5-(furan-3-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine

• ChemBase编号: 333328
• 分子式: C18H16ClN3O3
• 平均质量: 357.79094
• 单一同位素质量: 357.08801907
• SMILES: c12c(n[nH]c2CCN(C(=O)c2cocc2)C1)COc1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)OCc1n[nH]c2c1CN(CC2)C(=O)c1cocc1
• InChI: InChI=1S/C18H16ClN3O3/c19-13-2-1-3-14(8-13)25-11-17-15-9-22(6-4-16(15)20-21-17)18(23)12-5-7-24-10-12/h1-3,5,7-8,10H,4,6,9,11H2,(H,20,21)
• InChIKey: KEACNOWAMQJVMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-chlorophenoxymethyl)-5-(furan-3-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine
• IUPAC传统名: 3-(3-chlorophenoxymethyl)-5-(furan-3-carbonyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine
• 别名: 3-[(3-chlorophenoxy)methyl]-5-(3-furoyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.231494
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.423631
• LogD (pH = 7.4): 2.423641
• Log P: 2.4236474
• 摩尔折射率: 94.3991 cm^3
• 极化性: 35.261395 Å^3
• 极化表面积: 71.36 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: 2.67
• LOG S: -4.08
• 极化表面积: 71.36 Å^2
• 可自由旋转的化学键: 4