N-({7-[(3,4-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: 439579
• 分子式: C22H22F3N5O
• 平均质量: 429.4381896
• 单一同位素质量: 429.17764501
• SMILES: n12c(nnc1CCN(Cc1cc(c(cc1)F)F)CC2)CNC(=O)Cc1cc(F)ccc1
• Canonical SMILES: O=C(Cc1cccc(c1)F)NCc1nnc2n1CCN(CC2)Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C22H22F3N5O/c23-17-3-1-2-15(10-17)12-22(31)26-13-21-28-27-20-6-7-29(8-9-30(20)21)14-16-4-5-18(24)19(25)11-16/h1-5,10-11H,6-9,12-14H2,(H,26,31)
• InChIKey: YOFVGDDASWXDSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({7-[(3,4-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-[(3,4-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-(3,4-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: 12.440161
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.1245514
• LogD (pH = 7.4): 1.6174716
• Log P: 2.2027514
• 摩尔折射率: 111.9537 cm^3
• 极化性: 41.122242 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: -4.86
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6