4-[5-(3-{imidazo[1,2-a]pyridin-2-yl}-1,2,4-oxadiazol-5-yl)-1H-pyrazol-3-yl]phenol

• ChemBase编号: 428250
• 分子式: C18H12N6O2
• 平均质量: 344.32688
• 单一同位素质量: 344.10217365
• SMILES: c1(c2nc(c3cc(n[nH]3)c3ccc(cc3)O)on2)nc2n(c1)cccc2
• Canonical SMILES: Oc1ccc(cc1)c1n[nH]c(c1)c1onc(n1)c1nc2n(c1)cccc2
• InChI: InChI=1S/C18H12N6O2/c25-12-6-4-11(5-7-12)13-9-14(22-21-13)18-20-17(23-26-18)15-10-24-8-2-1-3-16(24)19-15/h1-10,25H,(H,21,22)
• InChIKey: SHESEUXARFIIBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-(3-{imidazo[1,2-a]pyridin-2-yl}-1,2,4-oxadiazol-5-yl)-1H-pyrazol-3-yl]phenol
• IUPAC传统名: 4-[5-(3-{imidazo[1,2-a]pyridin-2-yl}-1,2,4-oxadiazol-5-yl)-1H-pyrazol-3-yl]phenol
• 别名: 4-[5-(3-imidazo[1,2-a]pyridin-2-yl-1,2,4-oxadiazol-5-yl)-1H-pyrazol-3-yl]phenol

理论计算性质

JChem

• Acid pKa: 8.979293
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.4538226
• LogD (pH = 7.4): 3.4913282
• Log P: 3.5031054
• 摩尔折射率: 117.0032 cm^3
• 极化性: 37.33774 Å^3
• 极化表面积: 105.13 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: 6
• 质子供体: 2
• Log P: 2.72
• LOG S: -3.45
• 极化表面积: 105.13 Å^2
• 可自由旋转的化学键: 3