5-methyl-3-{3-[3-(3-methylbutyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]phenyl}-1,2,4-oxadiazole

• ChemBase编号: 651136
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: c12CN(C(=O)c3cc(c4nc(on4)C)ccc3)CCc1[nH]nc2CCC(C)C
• Canonical SMILES: CC(CCc1n[nH]c2c1CN(CC2)C(=O)c1cccc(c1)c1noc(n1)C)C
• InChI: InChI=1S/C21H25N5O2/c1-13(2)7-8-18-17-12-26(10-9-19(17)24-23-18)21(27)16-6-4-5-15(11-16)20-22-14(3)28-25-20/h4-6,11,13H,7-10,12H2,1-3H3,(H,23,24)
• InChIKey: ZMKINCBFQDFXAF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.450108
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3426
• LogD (pH = 7.4): 3.3431768
• Log P: 3.3431842
• 摩尔折射率: 119.9642 cm^3
• 极化性: 40.63489 Å^3
• 极化表面积: 87.91 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: 3.0
• LOG S: -4.52
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 5