2-hydroxy-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-2-[4-(trifluoromethyl)phenyl]acetamide

• ChemBase编号: 474321
• 分子式: C16H17F3N4O2
• 平均质量: 354.3269896
• 单一同位素质量: 354.13036046
• SMILES: n12nc(cc1CNCC2)CNC(=O)C(c1ccc(C(F)(F)F)cc1)O
• Canonical SMILES: O=C(C(c1ccc(cc1)C(F)(F)F)O)NCc1nn2c(c1)CNCC2
• InChI: InChI=1S/C16H17F3N4O2/c17-16(18,19)11-3-1-10(2-4-11)14(24)15(25)21-8-12-7-13-9-20-5-6-23(13)22-12/h1-4,7,14,20,24H,5-6,8-9H2,(H,21,25)
• InChIKey: NVLCUHWULKEBSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-2-[4-(trifluoromethyl)phenyl]acetamide
• IUPAC传统名: 2-hydroxy-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-2-[4-(trifluoromethyl)phenyl]acetamide
• 别名: 2-hydroxy-N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)-2-[4-(trifluoromethyl)phenyl]acetamide

理论计算性质

JChem

• Acid pKa: 11.309748
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.3638785
• LogD (pH = 7.4): 0.304381
• Log P: 0.73104763
• 摩尔折射率: 95.5467 cm^3
• 极化性: 31.499994 Å^3
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.01
• LOG S: -3.1
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 5