N-(2-{7-[(3,4-difluorophenyl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)-2-(4-fluorophenyl)acetamide

• ChemBase编号: 396218
• 分子式: C23H24F3N5O
• 平均质量: 443.4647696
• 单一同位素质量: 443.19329507
• SMILES: n12c(nnc1CCNC(=O)Cc1ccc(F)cc1)CCN(Cc1cc(c(cc1)F)F)CC2
• Canonical SMILES: O=C(Cc1ccc(cc1)F)NCCc1nnc2n1CCN(CC2)Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C23H24F3N5O/c24-18-4-1-16(2-5-18)14-23(32)27-9-7-21-28-29-22-8-10-30(11-12-31(21)22)15-17-3-6-19(25)20(26)13-17/h1-6,13H,7-12,14-15H2,(H,27,32)
• InChIKey: ICNIUMHYNXWPIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{7-[(3,4-difluorophenyl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)-2-(4-fluorophenyl)acetamide
• IUPAC传统名: N-(2-{7-[(3,4-difluorophenyl)methyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)-2-(4-fluorophenyl)acetamide
• 别名: N-{2-[7-(3,4-difluorobenzyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl}-2-(4-fluorophenyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.697916
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.108967334
• LogD (pH = 7.4): 1.8517834
• Log P: 2.4397643
• 摩尔折射率: 116.6531 cm^3
• 极化性: 42.94927 Å^3
• 极化表面积: 63.05 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: 5
• 质子供体: 1
• Log P: 1.22
• LOG S: -5.42
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 7