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

• ChemBase编号: 602953
• 分子式: C21H22F3N5O3
• 平均质量: 449.4262896
• 单一同位素质量: 449.16747425
• SMILES: c1(n2c(nn1)CCN(CC2)Cc1ccc(OC(F)(F)F)cc1)C(NC(=O)c1occc1)C
• Canonical SMILES: CC(c1nnc2n1CCN(CC2)Cc1ccc(cc1)OC(F)(F)F)NC(=O)c1ccco1
• InChI: InChI=1S/C21H22F3N5O3/c1-14(25-20(30)17-3-2-12-31-17)19-27-26-18-8-9-28(10-11-29(18)19)13-15-4-6-16(7-5-15)32-21(22,23)24/h2-7,12,14H,8-11,13H2,1H3,(H,25,30)
• InChIKey: REEHSJVHPZVRAT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.987584
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.43166313
• LogD (pH = 7.4): 2.1902857
• Log P: 2.8546028
• 摩尔折射率: 107.2082 cm^3
• 极化性: 40.595886 Å^3
• 极化表面积: 85.42 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: 7
• 质子供体: 1
• Log P: 1.79
• LOG S: -4.68
• 极化表面积: 85.42 Å^2
• 可自由旋转的化学键: 6