3-fluoro-N-[(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)methyl]benzamide

• ChemBase编号: 412638
• 分子式: C26H28FN5O2
• 平均质量: 461.5312232
• 单一同位素质量: 461.22270338
• SMILES: n12c(nnc1CCN(CC2)Cc1ccc(C#CC(O)(C)C)cc1)CNC(=O)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)C(=O)NCc1nnc2n1CCN(CC2)Cc1ccc(cc1)C#CC(O)(C)C
• InChI: InChI=1S/C26H28FN5O2/c1-26(2,34)12-10-19-6-8-20(9-7-19)18-31-13-11-23-29-30-24(32(23)15-14-31)17-28-25(33)21-4-3-5-22(27)16-21/h3-9,16,34H,11,13-15,17-18H2,1-2H3,(H,28,33)
• InChIKey: DVJQYRTYSKNDLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-fluoro-N-[(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)methyl]benzamide
• IUPAC传统名: 3-fluoro-N-[(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)methyl]benzamide
• 别名: 3-fluoro-N-({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}methyl)benzamide

理论计算性质

JChem

• Acid pKa: 13.584831
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.15538353
• LogD (pH = 7.4): 1.6120324
• Log P: 2.3408282
• 摩尔折射率: 128.9743 cm^3
• 极化性: 48.3564 Å^3
• 极化表面积: 83.28 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.14
• LOG S: -6.34
• 极化表面积: 83.28 Å^2
• 可自由旋转的化学键: 7