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

• ChemBase编号: 467802
• 分子式: C18H24N4O
• 平均质量: 312.40936
• 单一同位素质量: 312.19501141
• SMILES: n12c(nnc1CCN(Cc1cc(ccc1)C)CC2)C1OCCC1
• Canonical SMILES: Cc1cccc(c1)CN1CCc2n(CC1)c(nn2)C1CCCO1
• InChI: InChI=1S/C18H24N4O/c1-14-4-2-5-15(12-14)13-21-8-7-17-19-20-18(22(17)10-9-21)16-6-3-11-23-16/h2,4-5,12,16H,3,6-11,13H2,1H3
• InChIKey: RAHDAAOQPFBMSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(3-methylphenyl)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-[(3-methylphenyl)methyl]-3-(oxolan-2-yl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• 别名: 7-(3-methylbenzyl)-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): -0.46828845
• LogD (pH = 7.4): 1.2964332
• Log P: 2.0026426
• 摩尔折射率: 92.56 cm^3
• 极化性: 34.79091 Å^3
• 极化表面积: 43.18 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: 5
• 质子供体: 0
• Log P: 1.03
• LOG S: -2.85
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 3