7-{[4-(2-methylpropyl)phenyl]methyl}-3-(oxolan-2-yl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine

• ChemBase编号: 837469
• 分子式: C21H30N4O
• 平均质量: 354.4891
• 单一同位素质量: 354.2419616
• SMILES: n12c(nnc1CCN(CC2)Cc1ccc(CC(C)C)cc1)C1OCCC1
• Canonical SMILES: CC(Cc1ccc(cc1)CN1CCn2c(CC1)nnc2C1CCCO1)C
• InChI: InChI=1S/C21H30N4O/c1-16(2)14-17-5-7-18(8-6-17)15-24-10-9-20-22-23-21(25(20)12-11-24)19-4-3-13-26-19/h5-8,16,19H,3-4,9-15H2,1-2H3
• InChIKey: DRZHIWORQJCAHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{[4-(2-methylpropyl)phenyl]methyl}-3-(oxolan-2-yl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• IUPAC传统名: 7-{[4-(2-methylpropyl)phenyl]methyl}-3-(oxolan-2-yl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• 别名: 7-(4-isobutylbenzyl)-3-(tetrahydro-2-furanyl)-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: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.7213926
• LogD (pH = 7.4): 2.484533
• Log P: 3.1787992
• 摩尔折射率: 106.3106 cm^3
• 极化性: 40.317234 Å^3
• 极化表面积: 43.18 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: 0
• Log P: 2.49
• LOG S: -3.59
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 4