3-ethyl-5-{[3-(3-methoxyphenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}-1H-pyrazole

• ChemBase编号: 428220
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: c12c(noc1CCN(C2)Cc1[nH]nc(c1)CC)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1noc2c1CN(CC2)Cc1[nH]nc(c1)CC
• InChI: InChI=1S/C19H22N4O2/c1-3-14-10-15(21-20-14)11-23-8-7-18-17(12-23)19(22-25-18)13-5-4-6-16(9-13)24-2/h4-6,9-10H,3,7-8,11-12H2,1-2H3,(H,20,21)
• InChIKey: DPIOCCSXQQSZIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-5-{[3-(3-methoxyphenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}-1H-pyrazole
• IUPAC传统名: 3-ethyl-5-{[3-(3-methoxyphenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}-1H-pyrazole
• 别名: 5-[(3-ethyl-1H-pyrazol-5-yl)methyl]-3-(3-methoxyphenyl)-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.546494
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3927727
• LogD (pH = 7.4): 2.5782444
• Log P: 2.666345
• 摩尔折射率: 97.9635 cm^3
• 极化性: 37.8657 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: 1.82
• LOG S: -2.21
• 极化表面积: 67.18 Å^2
• 可自由旋转的化学键: 5