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-(3-fluorophenyl)acetamide

• ChemBase编号: 561840
• 分子式: C22H22F3N5O
• 平均质量: 429.4381896
• 单一同位素质量: 429.17764501
• SMILES: n12c(nnc1CCN(Cc1c(F)cccc1F)CC2)CNC(=O)Cc1cc(F)ccc1
• Canonical SMILES: O=C(Cc1cccc(c1)F)NCc1nnc2n1CCN(CC2)Cc1c(F)cccc1F
• InChI: InChI=1S/C22H22F3N5O/c23-16-4-1-3-15(11-16)12-22(31)26-13-21-28-27-20-7-8-29(9-10-30(20)21)14-17-18(24)5-2-6-19(17)25/h1-6,11H,7-10,12-14H2,(H,26,31)
• InChIKey: PBWVVNSZIZZMNT-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-(3-fluorophenyl)acetamide
• 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-(3-fluorophenyl)acetamide
• 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-(3-fluorophenyl)acetamide

理论计算性质

JChem

• Acid pKa: 11.979955
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.022406748
• LogD (pH = 7.4): 1.7275862
• Log P: 2.2027514
• 摩尔折射率: 111.9537 cm^3
• 极化性: 41.124043 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: 1.6
• LOG S: -4.43
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6