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

• ChemBase编号: 478734
• 分子式: C16H19F3N4
• 平均质量: 324.3440696
• 单一同位素质量: 324.15618129
• SMILES: n1n2c(cc1CN(Cc1cc(C(F)(F)F)ccc1)C)CNCC2
• Canonical SMILES: CN(Cc1cc2n(n1)CCNC2)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C16H19F3N4/c1-22(10-12-3-2-4-13(7-12)16(17,18)19)11-14-8-15-9-20-5-6-23(15)21-14/h2-4,7-8,20H,5-6,9-11H2,1H3
• InChIKey: VSYRKOBGQRVZCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}){[3-(trifluoromethyl)phenyl]methyl}amine
• IUPAC传统名: methyl({4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}){[3-(trifluoromethyl)phenyl]methyl}amine
• 别名: N-methyl-1-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)-N-[3-(trifluoromethyl)benzyl]methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.0264388
• LogD (pH = 7.4): 1.8158193
• Log P: 2.333121
• 摩尔折射率: 94.7247 cm^3
• 极化性: 31.022686 Å^3
• 极化表面积: 33.09 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: 1
• Log P: 1.51
• LOG S: -1.85
• 极化表面积: 33.09 Å^2
• 可自由旋转的化学键: 5