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

• ChemBase编号: 518610
• 分子式: C28H32FN5O2
• 平均质量: 489.5843832
• 单一同位素质量: 489.25400351
• SMILES: n12c(nnc1CCNC(=O)Cc1ccc(F)cc1)CCN(CC2)Cc1ccc(C#CC(O)(C)C)cc1
• Canonical SMILES: O=C(Cc1ccc(cc1)F)NCCc1nnc2n1CCN(CC2)Cc1ccc(cc1)C#CC(O)(C)C
• InChI: InChI=1S/C28H32FN5O2/c1-28(2,36)14-11-21-3-5-23(6-4-21)20-33-16-13-26-32-31-25(34(26)18-17-33)12-15-30-27(35)19-22-7-9-24(29)10-8-22/h3-10,36H,12-13,15-20H2,1-2H3,(H,30,35)
• InChIKey: IJIAFXPGROJNHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-fluorophenyl)-N-[2-(7-{[4-(3-hydroxy-3-methylbut-1-yn-1-yl)phenyl]methyl}-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)ethyl]acetamide
• IUPAC传统名: 2-(4-fluorophenyl)-N-[2-(7-{[4-(3-hydroxy-3-methylbut-1-yn-1-yl)phenyl]methyl}-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)ethyl]acetamide
• 别名: 2-(4-fluorophenyl)-N-(2-{7-[4-(3-hydroxy-3-methyl-1-butyn-1-yl)benzyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.679114
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.057096455
• LogD (pH = 7.4): 1.8250455
• Log P: 2.5580063
• 摩尔折射率: 137.7251 cm^3
• 极化性: 52.24565 Å^3
• 极化表面积: 83.28 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.52
• LOG S: -6.64
• 极化表面积: 83.28 Å^2
• 可自由旋转的化学键: 9