N-[2-(7-{[4-(trifluoromethoxy)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: 572479
• 分子式: C21H22F3N5O3
• 平均质量: 449.4262896
• 单一同位素质量: 449.16747425
• SMILES: n12c(nnc1CCNC(=O)c1cocc1)CCN(CC2)Cc1ccc(OC(F)(F)F)cc1
• Canonical SMILES: O=C(c1cocc1)NCCc1nnc2n1CCN(CC2)Cc1ccc(cc1)OC(F)(F)F
• InChI: InChI=1S/C21H22F3N5O3/c22-21(23,24)32-17-3-1-15(2-4-17)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: RNBRKYWJKVJLTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(7-{[4-(trifluoromethoxy)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-{[4-(trifluoromethoxy)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-[4-(trifluoromethoxy)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: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.12402533
• LogD (pH = 7.4): 1.8897575
• Log P: 2.6028502
• 摩尔折射率: 107.5362 cm^3
• 极化性: 40.59379 Å^3
• 极化表面积: 85.42 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.23
• LOG S: -4.67
• 极化表面积: 85.42 Å^2
• 可自由旋转的化学键: 7