N-[2-(7-{[2-(trifluoromethyl)phenyl]methyl}-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)ethyl]furan-3-carboxamide

• ChemBase编号: 353757
• 分子式: C21H22F3N5O2
• 平均质量: 433.4268896
• 单一同位素质量: 433.17255963
• SMILES: n12c(nnc1CCNC(=O)c1cocc1)CCN(Cc1c(C(F)(F)F)cccc1)CC2
• Canonical SMILES: O=C(c1ccoc1)NCCc1nnc2n1CCN(CC2)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C21H22F3N5O2/c22-21(23,24)17-4-2-1-3-15(17)13-28-9-6-19-27-26-18(29(19)11-10-28)5-8-25-20(30)16-7-12-31-14-16/h1-4,7,12,14H,5-6,8-11,13H2,(H,25,30)
• InChIKey: NUYBMEVJVXDGAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(7-{[2-(trifluoromethyl)phenyl]methyl}-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)ethyl]furan-3-carboxamide
• IUPAC传统名: N-[2-(7-{[2-(trifluoromethyl)phenyl]methyl}-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)ethyl]furan-3-carboxamide
• 别名: N-(2-{7-[2-(trifluoromethyl)benzyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)-3-furamide

理论计算性质

JChem

• Acid pKa: 14.037602
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.241343
• LogD (pH = 7.4): 1.4929266
• Log P: 2.049587
• 摩尔折射率: 110.4396 cm^3
• 极化性: 39.832314 Å^3
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.09
• LOG S: -4.54
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 6