4-({5-[(2-fluorophenyl)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-1,4-oxazepane

• ChemBase编号: 633127
• 分子式: C20H27FN4O
• 平均质量: 358.4529832
• 单一同位素质量: 358.21688972
• SMILES: c12n(nc(c1)CN1CCCOCC1)CCCN(C2)Cc1c(F)cccc1
• Canonical SMILES: Fc1ccccc1CN1CCCn2c(C1)cc(n2)CN1CCOCCC1
• InChI: InChI=1S/C20H27FN4O/c21-20-6-2-1-5-17(20)14-24-7-3-9-25-19(16-24)13-18(22-25)15-23-8-4-11-26-12-10-23/h1-2,5-6,13H,3-4,7-12,14-16H2
• InChIKey: WMKQXTFHPKLUEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({5-[(2-fluorophenyl)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-1,4-oxazepane
• IUPAC传统名: 4-({5-[(2-fluorophenyl)methyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-1,4-oxazepane
• 别名: 5-(2-fluorobenzyl)-2-(1,4-oxazepan-4-ylmethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.1743716
• LogD (pH = 7.4): 1.5122417
• Log P: 1.8824415
• 摩尔折射率: 113.0674 cm^3
• 极化性: 38.838856 Å^3
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.8
• LOG S: -2.34
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 4