2-methyl-4-[4-({3-phenyl-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: 367299
• 分子式: C24H26N4O
• 平均质量: 386.48944
• 单一同位素质量: 386.21066147
• SMILES: n12c(nnc1CCN(CC2)Cc1ccc(C#CC(O)(C)C)cc1)c1ccccc1
• Canonical SMILES: CC(C#Cc1ccc(cc1)CN1CCn2c(CC1)nnc2c1ccccc1)(O)C
• InChI: InChI=1S/C24H26N4O/c1-24(2,29)14-12-19-8-10-20(11-9-19)18-27-15-13-22-25-26-23(28(22)17-16-27)21-6-4-3-5-7-21/h3-11,29H,13,15-18H2,1-2H3
• InChIKey: FTGHPONZYLVJCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-[4-({3-phenyl-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: 2-methyl-4-[4-({3-phenyl-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl}methyl)phenyl]but-3-yn-2-ol
• 别名: 2-methyl-4-{4-[(3-phenyl-5,6,8,9-tetrahydro-7H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)methyl]phenyl}-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): 0.85857946
• LogD (pH = 7.4): 2.6258612
• Log P: 3.3509405
• 摩尔折射率: 125.9448 cm^3
• 极化性: 44.712055 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: 2.21
• LOG S: -5.72
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 5