1-[2-({[4-(trifluoromethyl)pyrimidin-2-yl]amino}methyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl]ethan-1-one

• ChemBase编号: 662961
• 分子式: C15H17F3N6O
• 平均质量: 354.3302896
• 单一同位素质量: 354.14159385
• SMILES: c12n(nc(c1)CNc1nc(C(F)(F)F)ccn1)CCCN(C2)C(=O)C
• Canonical SMILES: CC(=O)N1CCCn2c(C1)cc(n2)CNc1nccc(n1)C(F)(F)F
• InChI: InChI=1S/C15H17F3N6O/c1-10(25)23-5-2-6-24-12(9-23)7-11(22-24)8-20-14-19-4-3-13(21-14)15(16,17)18/h3-4,7H,2,5-6,8-9H2,1H3,(H,19,20,21)
• InChIKey: QDIGQRVAPQNTTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-({[4-(trifluoromethyl)pyrimidin-2-yl]amino}methyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl]ethan-1-one
• IUPAC传统名: 1-[2-({[4-(trifluoromethyl)pyrimidin-2-yl]amino}methyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone
• 别名: N-[(5-acetyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-4-(trifluoromethyl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 13.647926
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.67482364
• LogD (pH = 7.4): 0.6755214
• Log P: 0.6755305
• 摩尔折射率: 97.0454 cm^3
• 极化性: 30.719835 Å^3
• 极化表面积: 75.94 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: 4
• 质子供体: 1
• Log P: 0.0
• LOG S: -3.09
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 4