4-methoxy-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: 329562
• 分子式: C24H26F3N5O3
• 平均质量: 489.4901496
• 单一同位素质量: 489.19877438
• SMILES: n12c(nnc1CCNC(=O)c1ccc(cc1)OC)CCN(CC2)Cc1ccc(OC(F)(F)F)cc1
• Canonical SMILES: COc1ccc(cc1)C(=O)NCCc1nnc2n1CCN(CC2)Cc1ccc(cc1)OC(F)(F)F
• InChI: InChI=1S/C24H26F3N5O3/c1-34-19-8-4-18(5-9-19)23(33)28-12-10-21-29-30-22-11-13-31(14-15-32(21)22)16-17-2-6-20(7-3-17)35-24(25,26)27/h2-9H,10-16H2,1H3,(H,28,33)
• InChIKey: PYXCRPKVWIYQFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methoxy-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-methoxy-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-methoxy-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: 15.072066
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.8261083
• LogD (pH = 7.4): 2.5918407
• Log P: 3.3049333
• 摩尔折射率: 121.486 cm^3
• 极化性: 46.134686 Å^3
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.26
• LOG S: -5.49
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 7