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

• ChemBase编号: 381158
• 分子式: C17H21ClN4O
• 平均质量: 332.82784
• 单一同位素质量: 332.14038899
• SMILES: n12c(nnc1CCN(Cc1cc(Cl)ccc1)CC2)C1OCCC1
• Canonical SMILES: Clc1cccc(c1)CN1CCc2n(CC1)c(nn2)C1CCCO1
• InChI: InChI=1S/C17H21ClN4O/c18-14-4-1-3-13(11-14)12-21-7-6-16-19-20-17(22(16)9-8-21)15-5-2-10-23-15/h1,3-4,11,15H,2,5-10,12H2
• InChIKey: ALBPHRRMNWWXGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(3-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-[(3-chlorophenyl)methyl]-3-(oxolan-2-yl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• 别名: 7-(3-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): -0.2739342
• LogD (pH = 7.4): 1.4756752
• Log P: 2.093266
• 摩尔折射率: 92.3236 cm^3
• 极化性: 34.90284 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: -3.07
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 3