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

• ChemBase编号: 667578
• 分子式: C24H24N4O
• 平均质量: 384.47356
• 单一同位素质量: 384.19501141
• SMILES: c12c(noc1CCN(C2)Cc1c(n(nc1)C)C1CC1)c1c2c(ccc1)cccc2
• Canonical SMILES: Cn1ncc(c1C1CC1)CN1CCc2c(C1)c(no2)c1cccc2c1cccc2
• InChI: InChI=1S/C24H24N4O/c1-27-24(17-9-10-17)18(13-25-27)14-28-12-11-22-21(15-28)23(26-29-22)20-8-4-6-16-5-2-3-7-19(16)20/h2-8,13,17H,9-12,14-15H2,1H3
• InChIKey: WXRPBZIPZGPMTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopropyl-1-methyl-4-{[3-(naphthalen-1-yl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}-1H-pyrazole
• IUPAC传统名: 5-cyclopropyl-1-methyl-4-{[3-(naphthalen-1-yl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}pyrazole
• 别名: 5-[(5-cyclopropyl-1-methyl-1H-pyrazol-4-yl)methyl]-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): 1.4894313
• LogD (pH = 7.4): 3.2296293
• Log P: 3.8085923
• 摩尔折射率: 126.4137 cm^3
• 极化性: 45.79797 Å^3
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.19
• LOG S: -3.72
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 4