N-[1-(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)-3-methylbutyl]-2-methoxyacetamide

• ChemBase编号: 398546
• 分子式: C26H37N5O3
• 平均质量: 467.60368
• 单一同位素质量: 467.28964007
• SMILES: c1(n2c(nn1)CCN(CC2)Cc1ccc(C#CC(O)(C)C)cc1)C(NC(=O)COC)CC(C)C
• Canonical SMILES: COCC(=O)NC(c1nnc2n1CCN(CC2)Cc1ccc(cc1)C#CC(O)(C)C)CC(C)C
• InChI: InChI=1S/C26H37N5O3/c1-19(2)16-22(27-24(32)18-34-5)25-29-28-23-11-13-30(14-15-31(23)25)17-21-8-6-20(7-9-21)10-12-26(3,4)33/h6-9,19,22,33H,11,13-18H2,1-5H3,(H,27,32)
• InChIKey: XNBVLIGFYCGBDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(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)-3-methylbutyl]-2-methoxyacetamide
• IUPAC传统名: N-[1-(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)-3-methylbutyl]-2-methoxyacetamide
• 别名: N-(1-{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}-3-methylbutyl)-2-methoxyacetamide

理论计算性质

JChem

• Acid pKa: 12.51998
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.4505029
• LogD (pH = 7.4): 1.3108871
• Log P: 1.9927046
• 摩尔折射率: 132.7083 cm^3
• 极化性: 51.05578 Å^3
• 极化表面积: 92.51 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 0.58
• LOG S: -4.9
• 极化表面积: 92.51 Å^2
• 可自由旋转的化学键: 8