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

• ChemBase编号: 405637
• 分子式: C21H24N4O3
• 平均质量: 380.44026
• 单一同位素质量: 380.18484065
• SMILES: n12c(nnc1CCN(Cc1cc(c(c(c1)OC)O)OC)CC2)c1ccccc1
• Canonical SMILES: COc1cc(CN2CCc3n(CC2)c(nn3)c2ccccc2)cc(c1O)OC
• InChI: InChI=1S/C21H24N4O3/c1-27-17-12-15(13-18(28-2)20(17)26)14-24-9-8-19-22-23-21(25(19)11-10-24)16-6-4-3-5-7-16/h3-7,12-13,26H,8-11,14H2,1-2H3
• InChIKey: LWHQHACCCCKSHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dimethoxy-4-({3-phenyl-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl}methyl)phenol
• IUPAC传统名: 2,6-dimethoxy-4-({3-phenyl-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl}methyl)phenol
• 别名: 2,6-dimethoxy-4-[(3-phenyl-5,6,8,9-tetrahydro-7H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)methyl]phenol

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 7
• 质子供体: 1
• Log P: 1.66
• LOG S: -3.32
• 极化表面积: 72.64 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 9.336632
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.061992113
• LogD (pH = 7.4): 1.7851985
• Log P: 2.134182
• 摩尔折射率: 119.3473 cm^3
• 极化性: 41.60899 Å^3
• 极化表面积: 72.64 Å^2
• 可自由旋转的化学键: 5