N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-3-(trifluoromethyl)benzamide

• ChemBase编号: 389401
• 分子式: C15H15F3N4O
• 平均质量: 324.3010096
• 单一同位素质量: 324.11979578
• SMILES: n12nc(cc1CNCC2)CNC(=O)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: O=C(c1cccc(c1)C(F)(F)F)NCc1cc2n(n1)CCNC2
• InChI: InChI=1S/C15H15F3N4O/c16-15(17,18)11-3-1-2-10(6-11)14(23)20-8-12-7-13-9-19-4-5-22(13)21-12/h1-3,6-7,19H,4-5,8-9H2,(H,20,23)
• InChIKey: WHBXMZJDZOZGHR-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}-3-(trifluoromethyl)benzamide
• IUPAC传统名: N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-3-(trifluoromethyl)benzamide
• 别名: N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)-3-(trifluoromethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.382101
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.62888384
• LogD (pH = 7.4): 1.0394397
• Log P: 1.4660407
• 摩尔折射率: 90.1571 cm^3
• 极化性: 28.796425 Å^3
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.09
• LOG S: -2.5
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 4