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)ethyl]-3-methoxypropanamide

• ChemBase编号: 444350
• 分子式: C24H33N5O3
• 平均质量: 439.55052
• 单一同位素质量: 439.25833994
• SMILES: n12c(nnc1CCN(CC2)Cc1ccc(C#CC(O)(C)C)cc1)C(NC(=O)CCOC)C
• Canonical SMILES: COCCC(=O)NC(c1nnc2n1CCN(CC2)Cc1ccc(cc1)C#CC(O)(C)C)C
• InChI: InChI=1S/C24H33N5O3/c1-18(25-22(30)11-16-32-4)23-27-26-21-10-13-28(14-15-29(21)23)17-20-7-5-19(6-8-20)9-12-24(2,3)31/h5-8,18,31H,10-11,13-17H2,1-4H3,(H,25,30)
• InChIKey: KAKWOSZGVHUCIU-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)ethyl]-3-methoxypropanamide
• 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)ethyl]-3-methoxypropanamide
• 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}ethyl)-3-methoxypropanamide

理论计算性质

JChem

• Acid pKa: 12.906542
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.467631
• LogD (pH = 7.4): 0.29376698
• Log P: 0.97560716
• 摩尔折射率: 123.7341 cm^3
• 极化性: 47.377487 Å^3
• 极化表面积: 92.51 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: 7
• 质子供体: 2
• Log P: -0.59
• LOG S: -4.48
• 极化表面积: 92.51 Å^2
• 可自由旋转的化学键: 8