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

• ChemBase编号: 777102
• 分子式: C19H19ClN4O2
• 平均质量: 370.83276
• 单一同位素质量: 370.11965355
• SMILES: c1(n(nc(c1)C)CC)C(=O)N1Cc2c(noc2CC1)c1ccc(cc1)Cl
• Canonical SMILES: CCn1nc(cc1C(=O)N1CCc2c(C1)c(no2)c1ccc(cc1)Cl)C
• InChI: InChI=1S/C19H19ClN4O2/c1-3-24-16(10-12(2)21-24)19(25)23-9-8-17-15(11-23)18(22-26-17)13-4-6-14(20)7-5-13/h4-7,10H,3,8-9,11H2,1-2H3
• InChIKey: QBCPIIQQVFDCQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(4-chlorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]-1-ethyl-3-methyl-1H-pyrazole
• IUPAC传统名: 5-[3-(4-chlorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]-1-ethyl-3-methylpyrazole
• 别名: 3-(4-chlorophenyl)-5-[(1-ethyl-3-methyl-1H-pyrazol-5-yl)carbonyl]-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): 2.5644927
• LogD (pH = 7.4): 2.564603
• Log P: 2.5646045
• 摩尔折射率: 111.9719 cm^3
• 极化性: 38.537228 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: 3.1
• LOG S: -5.49
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 2