3-{[3-(4-chlorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-5-(oxolan-2-yl)-1,2,4-oxadiazole

• ChemBase编号: 705036
• 分子式: C19H20ClN5O2
• 平均质量: 385.8474
• 单一同位素质量: 385.13055259
• SMILES: c12c(n[nH]c1CCN(C2)Cc1nc(on1)C1OCCC1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)c1n[nH]c2c1CN(CC2)Cc1noc(n1)C1CCCO1
• InChI: InChI=1S/C19H20ClN5O2/c20-13-5-3-12(4-6-13)18-14-10-25(8-7-15(14)22-23-18)11-17-21-19(27-24-17)16-2-1-9-26-16/h3-6,16H,1-2,7-11H2,(H,22,23)
• InChIKey: HNKWPWJEQVZTDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[3-(4-chlorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-5-(oxolan-2-yl)-1,2,4-oxadiazole
• IUPAC传统名: 3-{[3-(4-chlorophenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-5-(oxolan-2-yl)-1,2,4-oxadiazole
• 别名: 3-(4-chlorophenyl)-5-{[5-(tetrahydrofuran-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.390878
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8718576
• LogD (pH = 7.4): 3.0685422
• Log P: 3.0717256
• 摩尔折射率: 104.0744 cm^3
• 极化性: 40.070282 Å^3
• 极化表面积: 80.07 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: 6
• 质子供体: 1
• Log P: 2.17
• LOG S: -2.85
• 极化表面积: 80.07 Å^2
• 可自由旋转的化学键: 4