N-({7-[(2,3-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: 605645
• 分子式: C22H22F3N5O
• 平均质量: 429.4381896
• 单一同位素质量: 429.17764501
• SMILES: n12c(nnc1CCN(Cc1c(c(F)ccc1)F)CC2)CNC(=O)Cc1cc(F)ccc1
• Canonical SMILES: O=C(Cc1cccc(c1)F)NCc1nnc2n1CCN(CC2)Cc1cccc(c1F)F
• InChI: InChI=1S/C22H22F3N5O/c23-17-5-1-3-15(11-17)12-21(31)26-13-20-28-27-19-7-8-29(9-10-30(19)20)14-16-4-2-6-18(24)22(16)25/h1-6,11H,7-10,12-14H2,(H,26,31)
• InChIKey: VVFDKSHHHTYJOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({7-[(2,3-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-[(2,3-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-(2,3-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: 12.187198
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.049931813
• LogD (pH = 7.4): 1.6751021
• Log P: 2.2027514
• 摩尔折射率: 111.9537 cm^3
• 极化性: 41.1221 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: 1.53
• LOG S: -4.49
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6