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

• ChemBase编号: 588257
• 分子式: C22H19N5O2
• 平均质量: 385.41856
• 单一同位素质量: 385.15387487
• SMILES: c12c(n[nH]c2CCN(C1)C(=O)c1cc(c2nc(on2)C)ccc1)c1ccccc1
• Canonical SMILES: Cc1onc(n1)c1cccc(c1)C(=O)N1CCc2c(C1)c(n[nH]2)c1ccccc1
• InChI: InChI=1S/C22H19N5O2/c1-14-23-21(26-29-14)16-8-5-9-17(12-16)22(28)27-11-10-19-18(13-27)20(25-24-19)15-6-3-2-4-7-15/h2-9,12H,10-11,13H2,1H3,(H,24,25)
• InChIKey: VIKJYULPGIODEW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.066698
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3890514
• LogD (pH = 7.4): 3.3891435
• Log P: 3.3891447
• 摩尔折射率: 121.7594 cm^3
• 极化性: 42.449398 Å^3
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.84
• LOG S: -4.43
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 3