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

• ChemBase编号: 390072
• 分子式: C16H19F2N5O
• 平均质量: 335.3517664
• 单一同位素质量: 335.15576669
• SMILES: n12c(nnc1CCN(Cc1c(cc(cc1)F)F)CC2)CNC(=O)C
• Canonical SMILES: CC(=O)NCc1nnc2n1CCN(CC2)Cc1ccc(cc1F)F
• InChI: InChI=1S/C16H19F2N5O/c1-11(24)19-9-16-21-20-15-4-5-22(6-7-23(15)16)10-12-2-3-13(17)8-14(12)18/h2-3,8H,4-7,9-10H2,1H3,(H,19,24)
• InChIKey: VBXJJYSHWXQVKN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.848631
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.0299444
• LogD (pH = 7.4): -0.30415988
• Log P: 0.22570969
• 摩尔折射率: 87.0154 cm^3
• 极化性: 31.877 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.3
• LOG S: -1.98
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 4