5-methyl-2-(3-phenoxyphenyl)-4-{2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-ylmethyl}-1,3-oxazole

• ChemBase编号: 421737
• 分子式: C23H22N4O2
• 平均质量: 386.44638
• 单一同位素质量: 386.17427596
• SMILES: n1c(c(oc1c1cc(Oc2ccccc2)ccc1)C)CN1Cc2c(n[nH]c2)CC1
• Canonical SMILES: Cc1oc(nc1CN1CCc2c(C1)c[nH]n2)c1cccc(c1)Oc1ccccc1
• InChI: InChI=1S/C23H22N4O2/c1-16-22(15-27-11-10-21-18(14-27)13-24-26-21)25-23(28-16)17-6-5-9-20(12-17)29-19-7-3-2-4-8-19/h2-9,12-13H,10-11,14-15H2,1H3,(H,24,26)
• InChIKey: ITPXGHWMOWJKHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-2-(3-phenoxyphenyl)-4-{2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-ylmethyl}-1,3-oxazole
• IUPAC传统名: 5-methyl-2-(3-phenoxyphenyl)-4-{2H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-ylmethyl}-1,3-oxazole
• 别名: 5-{[5-methyl-2-(3-phenoxyphenyl)-1,3-oxazol-4-yl]methyl}-4,5,6,7-tetrahydro-2H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.78399
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.757006
• LogD (pH = 7.4): 3.7138073
• Log P: 3.7609937
• 摩尔折射率: 122.3118 cm^3
• 极化性: 43.160072 Å^3
• 极化表面积: 67.18 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: 4.44
• LOG S: -4.8
• 极化表面积: 67.18 Å^2
• 可自由旋转的化学键: 5