2-methyl-4-(4-{[3-(propan-2-yl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methyl}phenyl)but-3-yn-2-ol

• ChemBase编号: 770382
• 分子式: C21H28N4O
• 平均质量: 352.47322
• 单一同位素质量: 352.22631154
• SMILES: n12c(nnc1CCN(CC2)Cc1ccc(C#CC(O)(C)C)cc1)C(C)C
• Canonical SMILES: CC(c1nnc2n1CCN(CC2)Cc1ccc(cc1)C#CC(O)(C)C)C
• InChI: InChI=1S/C21H28N4O/c1-16(2)20-23-22-19-10-12-24(13-14-25(19)20)15-18-7-5-17(6-8-18)9-11-21(3,4)26/h5-8,16,26H,10,12-15H2,1-4H3
• InChIKey: SRQZIWPMFSJOHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-(4-{[3-(propan-2-yl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methyl}phenyl)but-3-yn-2-ol
• IUPAC传统名: 4-[4-({3-isopropyl-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl}methyl)phenyl]-2-methylbut-3-yn-2-ol
• 别名: 4-{4-[(3-isopropyl-5,6,8,9-tetrahydro-7H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)methyl]phenyl}-2-methyl-3-butyn-2-ol

理论计算性质

JChem

• Acid pKa: 13.715975
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.23918395
• LogD (pH = 7.4): 2.002957
• Log P: 2.6927571
• 摩尔折射率: 104.4853 cm^3
• 极化性: 39.866764 Å^3
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.31
• LOG S: -5.14
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 4