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

• ChemBase编号: 437474
• 分子式: C19H22ClN5O
• 平均质量: 371.86388
• 单一同位素质量: 371.15128803
• SMILES: c12c(n[nH]c1CCN(C2)Cc1nc(on1)CC(C)C)c1ccc(cc1)Cl
• Canonical SMILES: CC(Cc1onc(n1)CN1CCc2c(C1)c(n[nH]2)c1ccc(cc1)Cl)C
• InChI: InChI=1S/C19H22ClN5O/c1-12(2)9-18-21-17(24-26-18)11-25-8-7-16-15(10-25)19(23-22-16)13-3-5-14(20)6-4-13/h3-6,12H,7-11H2,1-2H3,(H,22,23)
• InChIKey: FFIZTBBWCNOTSM-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-(2-methylpropyl)-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-(2-methylpropyl)-1,2,4-oxadiazole
• 别名: 3-(4-chlorophenyl)-5-[(5-isobutyl-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: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.8518949
• LogD (pH = 7.4): 4.123804
• Log P: 4.12865
• 摩尔折射率: 104.1112 cm^3
• 极化性: 40.01477 Å^3
• 极化表面积: 70.84 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: 1
• Log P: 3.9
• LOG S: -4.23
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 5