N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-2-(1,1,2,2-tetrafluoroethoxy)benzamide

• ChemBase编号: 488683
• 分子式: C16H16F4N4O2
• 平均质量: 372.3174528
• 单一同位素质量: 372.12093865
• SMILES: n12nc(cc1CNCC2)CNC(=O)c1c(OC(C(F)F)(F)F)cccc1
• Canonical SMILES: FC(C(Oc1ccccc1C(=O)NCc1nn2c(c1)CNCC2)(F)F)F
• InChI: InChI=1S/C16H16F4N4O2/c17-15(18)16(19,20)26-13-4-2-1-3-12(13)14(25)22-8-10-7-11-9-21-5-6-24(11)23-10/h1-4,7,15,21H,5-6,8-9H2,(H,22,25)
• InChIKey: XQVLNDDDHGVNBX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.761279
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.34992903
• LogD (pH = 7.4): 1.3183943
• Log P: 1.7449955
• 摩尔折射率: 95.7721 cm^3
• 极化性: 31.237547 Å^3
• 极化表面积: 68.18 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.12
• LOG S: -2.87
• 极化表面积: 68.18 Å^2
• 可自由旋转的化学键: 6