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

• ChemBase编号: 513128
• 分子式: C21H24N4
• 平均质量: 332.44206
• 单一同位素质量: 332.20009679
• SMILES: n12c(nnc1CCN(Cc1cc(c(cc1)C)C)CC2)c1ccccc1
• Canonical SMILES: Cc1ccc(cc1C)CN1CCc2n(CC1)c(nn2)c1ccccc1
• InChI: InChI=1S/C21H24N4/c1-16-8-9-18(14-17(16)2)15-24-11-10-20-22-23-21(25(20)13-12-24)19-6-4-3-5-7-19/h3-9,14H,10-13,15H2,1-2H3
• InChIKey: LCLAFBRCVZLKKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(3,4-dimethylphenyl)methyl]-3-phenyl-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• IUPAC传统名: 7-[(3,4-dimethylphenyl)methyl]-3-phenyl-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• 别名: 7-(3,4-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): 1.4900302
• LogD (pH = 7.4): 3.2564757
• Log P: 3.9741373
• 摩尔折射率: 114.5224 cm^3
• 极化性: 39.545242 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: 3.64
• LOG S: -4.39
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 3