3-ethyl-1-methyl-5-[3-(naphthalen-1-yl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]-1H-pyrazole

• ChemBase编号: 694206
• 分子式: C23H22N4O2
• 平均质量: 386.44638
• 单一同位素质量: 386.17427596
• SMILES: c1(n(nc(c1)CC)C)C(=O)N1Cc2c(noc2CC1)c1c2c(ccc1)cccc2
• Canonical SMILES: CCc1nn(c(c1)C(=O)N1CCc2c(C1)c(no2)c1cccc2c1cccc2)C
• InChI: InChI=1S/C23H22N4O2/c1-3-16-13-20(26(2)24-16)23(28)27-12-11-21-19(14-27)22(25-29-21)18-10-6-8-15-7-4-5-9-17(15)18/h4-10,13H,3,11-12,14H2,1-2H3
• InChIKey: XXXAUOHLACHVFX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.293671
• LogD (pH = 7.4): 3.2937634
• Log P: 3.2937646
• 摩尔折射率: 123.4956 cm^3
• 极化性: 44.185574 Å^3
• 极化表面积: 64.16 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: 0
• Log P: 3.53
• LOG S: -5.73
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 2