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

• ChemBase编号: 635676
• 分子式: C19H21ClN4O
• 平均质量: 356.84924
• 单一同位素质量: 356.14038899
• SMILES: c12c(noc1CCN(C2)Cc1c(nn(c1)CC)C)c1ccc(cc1)Cl
• Canonical SMILES: CCn1nc(c(c1)CN1CCc2c(C1)c(no2)c1ccc(cc1)Cl)C
• InChI: InChI=1S/C19H21ClN4O/c1-3-24-11-15(13(2)21-24)10-23-9-8-18-17(12-23)19(22-25-18)14-4-6-16(20)7-5-14/h4-7,11H,3,8-10,12H2,1-2H3
• InChIKey: QHLDTVVJWXHGHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[3-(4-chlorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}-1-ethyl-3-methyl-1H-pyrazole
• IUPAC传统名: 4-{[3-(4-chlorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}-1-ethyl-3-methylpyrazole
• 别名: 3-(4-chlorophenyl)-5-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-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): 1.3837495
• LogD (pH = 7.4): 2.9821892
• Log P: 3.2880077
• 摩尔折射率: 111.7653 cm^3
• 极化性: 38.969173 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: 5
• 质子供体: 0
• Log P: 3.48
• LOG S: -4.32
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 3