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

• ChemBase编号: 407657
• 分子式: C22H23F2N5O
• 平均质量: 411.4477264
• 单一同位素质量: 411.18706682
• SMILES: n12c(nnc1CCN(Cc1c(F)cccc1F)CC2)CNC(=O)Cc1ccccc1
• Canonical SMILES: O=C(Cc1ccccc1)NCc1nnc2n1CCN(CC2)Cc1c(F)cccc1F
• InChI: InChI=1S/C22H23F2N5O/c23-18-7-4-8-19(24)17(18)15-28-10-9-20-26-27-21(29(20)12-11-28)14-25-22(30)13-16-5-2-1-3-6-16/h1-8H,9-15H2,(H,25,30)
• InChIKey: UHRQJAPHQMDJLW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.570049
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.12029618
• LogD (pH = 7.4): 1.5848938
• Log P: 2.0600495
• 摩尔折射率: 111.7373 cm^3
• 极化性: 41.383743 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.45
• LOG S: -4.07
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6