5-[1-(4-fluorophenyl)cyclopropanecarbonyl]-2-methyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine

• ChemBase编号: 839362
• 分子式: C18H20FN3O
• 平均质量: 313.3693032
• 单一同位素质量: 313.1590405
• SMILES: C1(C(=O)N2Cc3n(nc(c3)C)CCC2)(CC1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)C1(CC1)C(=O)N1CCCn2c(C1)cc(n2)C
• InChI: InChI=1S/C18H20FN3O/c1-13-11-16-12-21(9-2-10-22(16)20-13)17(23)18(7-8-18)14-3-5-15(19)6-4-14/h3-6,11H,2,7-10,12H2,1H3
• InChIKey: KYABDUXTZRAYGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(4-fluorophenyl)cyclopropanecarbonyl]-2-methyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine
• IUPAC传统名: 5-[1-(4-fluorophenyl)cyclopropanecarbonyl]-2-methyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine
• 别名: 5-{[1-(4-fluorophenyl)cyclopropyl]carbonyl}-2-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.1207361
• LogD (pH = 7.4): 2.1215096
• Log P: 2.1215196
• 摩尔折射率: 97.3523 cm^3
• 极化性: 32.637215 Å^3
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.16
• LOG S: -3.33
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 2