4-fluoro-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]benzamide

• ChemBase编号: 862984
• 分子式: C23H23F4N5O2
• 平均质量: 477.4546328
• 单一同位素质量: 477.17878788
• SMILES: n12c(nnc1CCNC(=O)c1ccc(cc1)F)CCN(CC2)Cc1ccc(OC(F)(F)F)cc1
• Canonical SMILES: Fc1ccc(cc1)C(=O)NCCc1nnc2n1CCN(CC2)Cc1ccc(cc1)OC(F)(F)F
• InChI: InChI=1S/C23H23F4N5O2/c24-18-5-3-17(4-6-18)22(33)28-11-9-20-29-30-21-10-12-31(13-14-32(20)21)15-16-1-7-19(8-2-16)34-23(25,26)27/h1-8H,9-15H2,(H,28,33)
• InChIKey: SVMAALFQCICUKK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.761333
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1264815
• LogD (pH = 7.4): 2.892214
• Log P: 3.6053066
• 摩尔折射率: 115.2392 cm^3
• 极化性: 43.364082 Å^3
• 极化表面积: 72.28 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: 6
• 质子供体: 1
• Log P: 2.4
• LOG S: -6.0
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 7