7-[(3,5-dimethylphenyl)methyl]-3-phenyl-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine

• ChemBase编号: 373883
• 分子式: C21H24N4
• 平均质量: 332.44206
• 单一同位素质量: 332.20009679
• SMILES: n12c(nnc1CCN(Cc1cc(cc(c1)C)C)CC2)c1ccccc1
• Canonical SMILES: Cc1cc(CN2CCc3n(CC2)c(nn3)c2ccccc2)cc(c1)C
• InChI: InChI=1S/C21H24N4/c1-16-12-17(2)14-18(13-16)15-24-9-8-20-22-23-21(25(20)11-10-24)19-6-4-3-5-7-19/h3-7,12-14H,8-11,15H2,1-2H3
• InChIKey: YPJUPDCAZYDMPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(3,5-dimethylphenyl)methyl]-3-phenyl-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• IUPAC传统名: 7-[(3,5-dimethylphenyl)methyl]-3-phenyl-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• 别名: 7-(3,5-dimethylbenzyl)-3-phenyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4789978
• LogD (pH = 7.4): 3.2465544
• Log P: 3.9741373
• 摩尔折射率: 114.5224 cm^3
• 极化性: 39.545376 Å^3
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.69
• LOG S: -4.49
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 3