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

• ChemBase编号: 531369
• 分子式: C21H23FN4O2
• 平均质量: 382.4313232
• 单一同位素质量: 382.18050422
• SMILES: c1(n(nc(c1)C(C)C)CC)C(=O)N1Cc2c(noc2CC1)c1cc(F)ccc1
• Canonical SMILES: CCn1nc(cc1C(=O)N1CCc2c(C1)c(no2)c1cccc(c1)F)C(C)C
• InChI: InChI=1S/C21H23FN4O2/c1-4-26-18(11-17(23-26)13(2)3)21(27)25-9-8-19-16(12-25)20(24-28-19)14-6-5-7-15(22)10-14/h5-7,10-11,13H,4,8-9,12H2,1-3H3
• InChIKey: JLZAZSHCAWNMRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-5-[3-(3-fluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]-3-(propan-2-yl)-1H-pyrazole
• IUPAC传统名: 1-ethyl-5-[3-(3-fluorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]-3-isopropylpyrazole
• 别名: 5-[(1-ethyl-3-isopropyl-1H-pyrazol-5-yl)carbonyl]-3-(3-fluorophenyl)-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): 3.3467152
• LogD (pH = 7.4): 3.3467832
• Log P: 3.3467839
• 摩尔折射率: 116.5849 cm^3
• 极化性: 40.00971 Å^3
• 极化表面积: 64.16 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: 3.46
• LOG S: -6.0
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 2