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

• ChemBase编号: 734600
• 分子式: C22H21N5O
• 平均质量: 371.43504
• 单一同位素质量: 371.17461032
• SMILES: c12c(n[nH]c1CCN(C2)Cc1nnc(o1)C)c1ccc(cc1)c1ccccc1
• Canonical SMILES: Cc1nnc(o1)CN1CCc2c(C1)c(n[nH]2)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C22H21N5O/c1-15-23-25-21(28-15)14-27-12-11-20-19(13-27)22(26-24-20)18-9-7-17(8-10-18)16-5-3-2-4-6-16/h2-10H,11-14H2,1H3,(H,24,26)
• InChIKey: ORMXERIUEOCAMX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.3909235
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6525179
• LogD (pH = 7.4): 2.4978104
• Log P: 2.5324597
• 摩尔折射率: 110.7919 cm^3
• 极化性: 43.624084 Å^3
• 极化表面积: 70.84 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: 5
• 质子供体: 1
• Log P: 3.58
• LOG S: -3.95
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 4