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

• ChemBase编号: 722656
• 分子式: C19H18F2N4O2
• 平均质量: 372.3686264
• 单一同位素质量: 372.13978228
• SMILES: c1(n(nc(c1)C)CC)C(=O)N1Cc2c(noc2CC1)c1cc(c(cc1)F)F
• Canonical SMILES: CCn1nc(cc1C(=O)N1CCc2c(C1)c(no2)c1ccc(c(c1)F)F)C
• InChI: InChI=1S/C19H18F2N4O2/c1-3-25-16(8-11(2)22-25)19(26)24-7-6-17-13(10-24)18(23-27-17)12-4-5-14(20)15(21)9-12/h4-5,8-9H,3,6-7,10H2,1-2H3
• InChIKey: GRGPEIQZWMBUMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(3,4-difluorophenyl)-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-(3,4-difluorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]-1-ethyl-3-methylpyrazole
• 别名: 3-(3,4-difluorophenyl)-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): 2.245852
• LogD (pH = 7.4): 2.2459624
• Log P: 2.2459638
• 摩尔折射率: 107.5999 cm^3
• 极化性: 36.061028 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: 2.6
• LOG S: -5.43
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 2