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

• ChemBase编号: 361358
• 分子式: C17H21ClN4O
• 平均质量: 332.82784
• 单一同位素质量: 332.14038899
• SMILES: n12c(nnc1CCN(CC2)Cc1ccc(Cl)cc1)C1OCCC1
• Canonical SMILES: Clc1ccc(cc1)CN1CCn2c(CC1)nnc2C1CCCO1
• InChI: InChI=1S/C17H21ClN4O/c18-14-5-3-13(4-6-14)12-21-8-7-16-19-20-17(22(16)10-9-21)15-2-1-11-23-15/h3-6,15H,1-2,7-12H2
• InChIKey: BTFGKLZLSDBHTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(4-chlorophenyl)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-chlorophenyl)methyl]-3-(oxolan-2-yl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• 别名: 7-(4-chlorobenzyl)-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): -0.2706427
• LogD (pH = 7.4): 1.4783752
• Log P: 2.093266
• 摩尔折射率: 92.3236 cm^3
• 极化性: 34.90224 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: 1.25
• LOG S: -2.86
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 3