N-{2-[3-(trifluoromethyl)phenyl]ethyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase编号: 664060
• 分子式: C16H17F3N4O
• 平均质量: 338.3275896
• 单一同位素质量: 338.13544584
• SMILES: c1(nn2c(c1)CNCC2)C(=O)NCCc1cc(C(F)(F)F)ccc1
• Canonical SMILES: O=C(c1cc2n(n1)CCNC2)NCCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C16H17F3N4O/c17-16(18,19)12-3-1-2-11(8-12)4-5-21-15(24)14-9-13-10-20-6-7-23(13)22-14/h1-3,8-9,20H,4-7,10H2,(H,21,24)
• InChIKey: IUNAAZZKUGTYJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[3-(trifluoromethyl)phenyl]ethyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• IUPAC传统名: N-{2-[3-(trifluoromethyl)phenyl]ethyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• 别名: N-{2-[3-(trifluoromethyl)phenyl]ethyl}-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.059554
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.34986597
• LogD (pH = 7.4): 1.8414987
• Log P: 2.0590804
• 摩尔折射率: 95.0623 cm^3
• 极化性: 30.621422 Å^3
• 极化表面积: 58.95 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: 3
• 质子供体: 2
• Log P: 1.84
• LOG S: -3.24
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 4