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

• ChemBase编号: 503026
• 分子式: C29H31FN6O
• 平均质量: 498.5944432
• 单一同位素质量: 498.25433786
• SMILES: n12c(nnc1CCN(CC2)Cc1ccc(N(c2ccccc2)C)cc1)CNC(=O)Cc1cc(F)ccc1
• Canonical SMILES: O=C(Cc1cccc(c1)F)NCc1nnc2n1CCN(CC2)Cc1ccc(cc1)N(c1ccccc1)C
• InChI: InChI=1S/C29H31FN6O/c1-34(25-8-3-2-4-9-25)26-12-10-22(11-13-26)21-35-15-14-27-32-33-28(36(27)17-16-35)20-31-29(37)19-23-6-5-7-24(30)18-23/h2-13,18H,14-17,19-21H2,1H3,(H,31,37)
• InChIKey: IFHULJFYCOHJGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-fluorophenyl)-N-{[7-({4-[methyl(phenyl)amino]phenyl}methyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}acetamide
• IUPAC传统名: 2-(3-fluorophenyl)-N-{[7-({4-[methyl(phenyl)amino]phenyl}methyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}acetamide
• 别名: 2-(3-fluorophenyl)-N-[(7-{4-[methyl(phenyl)amino]benzyl}-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: 12.693777
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0614575
• LogD (pH = 7.4): 2.8309991
• Log P: 3.5809493
• 摩尔折射率: 144.9038 cm^3
• 极化性: 54.246624 Å^3
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.25
• LOG S: -6.42
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 8