2-[2-oxo-5-(trifluoromethyl)-1,2-dihydropyridin-1-yl]-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}acetamide

• ChemBase编号: 539943
• 分子式: C16H18F3N5O2
• 平均质量: 369.3416296
• 单一同位素质量: 369.1412595
• SMILES: c1(C(F)(F)F)cn(c(=O)cc1)CC(=O)NCc1nn2c(c1)CNCCC2
• Canonical SMILES: O=C(Cn1cc(ccc1=O)C(F)(F)F)NCc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C16H18F3N5O2/c17-16(18,19)11-2-3-15(26)23(9-11)10-14(25)21-7-12-6-13-8-20-4-1-5-24(13)22-12/h2-3,6,9,20H,1,4-5,7-8,10H2,(H,21,25)
• InChIKey: UGNKVSPVBPOKCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-oxo-5-(trifluoromethyl)-1,2-dihydropyridin-1-yl]-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}acetamide
• IUPAC传统名: 2-[2-oxo-5-(trifluoromethyl)pyridin-1-yl]-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}acetamide
• 别名: 2-[2-oxo-5-(trifluoromethyl)pyridin-1(2H)-yl]-N-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.082466
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.5419238
• LogD (pH = 7.4): -1.9134338
• Log P: -0.6563671
• 摩尔折射率: 99.9757 cm^3
• 极化性: 32.41742 Å^3
• 极化表面积: 79.26 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: 4
• 质子供体: 2
• Log P: -0.55
• LOG S: -2.73
• 极化表面积: 80.95 Å^2
• 可自由旋转的化学键: 5