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

• ChemBase编号: 834375
• 分子式: C21H24FN5OS
• 平均质量: 413.5115632
• 单一同位素质量: 413.16855963
• SMILES: n12c(nnc1CCN(Cc1sc(cc1)C)CC2)CNC(=O)Cc1cc(F)ccc1
• Canonical SMILES: O=C(Cc1cccc(c1)F)NCc1nnc2n1CCN(CC2)Cc1ccc(s1)C
• InChI: InChI=1S/C21H24FN5OS/c1-15-5-6-18(29-15)14-26-8-7-19-24-25-20(27(19)10-9-26)13-23-21(28)12-16-3-2-4-17(22)11-16/h2-6,11H,7-10,12-14H2,1H3,(H,23,28)
• InChIKey: AHUPLYUUTWMREM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-fluorophenyl)-N-({7-[(5-methylthiophen-2-yl)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-[(5-methylthiophen-2-yl)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-[(5-methyl-2-thienyl)methyl]-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: 12.599111
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.33386967
• LogD (pH = 7.4): 1.4288126
• Log P: 2.4760897
• 摩尔折射率: 113.4671 cm^3
• 极化性: 42.134857 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: 1.69
• LOG S: -4.58
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6