N-(2-{7-[(2,3-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: 582704
• 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(Cc1c(c(F)ccc1)F)CC2
• Canonical SMILES: O=C(Cc1ccc(cc1)F)NCCc1nnc2n1CCN(CC2)Cc1cccc(c1F)F
• InChI: InChI=1S/C23H24F3N5O/c24-18-6-4-16(5-7-18)14-22(32)27-10-8-20-28-29-21-9-11-30(12-13-31(20)21)15-17-2-1-3-19(25)23(17)26/h1-7H,8-15H2,(H,27,32)
• InChIKey: SDMGOTCOBKGKOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{7-[(2,3-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-[(2,3-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-(2,3-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: 14.599331
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.18358777
• LogD (pH = 7.4): 1.909579
• Log P: 2.4397643
• 摩尔折射率: 116.6531 cm^3
• 极化性: 42.949127 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: -5.1
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 7