1-methyl-5-{3-[4-(trifluoromethyl)phenyl]-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl}-1H-pyrazole

• ChemBase编号: 454893
• 分子式: C18H15F3N4O2
• 平均质量: 376.3325096
• 单一同位素质量: 376.1147104
• SMILES: c12c(noc2CCN(C(=O)c2n(ncc2)C)C1)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: O=C(c1ccnn1C)N1CCc2c(C1)c(no2)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C18H15F3N4O2/c1-24-14(6-8-22-24)17(26)25-9-7-15-13(10-25)16(23-27-15)11-2-4-12(5-3-11)18(19,20)21/h2-6,8H,7,9-10H2,1H3
• InChIKey: YXWMCZVCQOEZGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-5-{3-[4-(trifluoromethyl)phenyl]-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl}-1H-pyrazole
• IUPAC传统名: 1-methyl-5-{3-[4-(trifluoromethyl)phenyl]-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl}pyrazole
• 别名: 5-[(1-methyl-1H-pyrazol-5-yl)carbonyl]-3-[4-(trifluoromethyl)phenyl]-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): 2.3502152
• LogD (pH = 7.4): 2.35023
• Log P: 2.3502302
• 摩尔折射率: 103.8007 cm^3
• 极化性: 34.172527 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: 2.49
• LOG S: -5.14
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 2