2-(4-fluorophenyl)-1-[5-(propan-2-yl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl]azetidine

• ChemBase编号: 427799
• 分子式: C20H25FN4O
• 平均质量: 356.4371032
• 单一同位素质量: 356.20123966
• SMILES: c1(nn2c(c1)CN(C(C)C)CCC2)C(=O)N1C(CC1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)C1CCN1C(=O)c1nn2c(c1)CN(CCC2)C(C)C
• InChI: InChI=1S/C20H25FN4O/c1-14(2)23-9-3-10-25-17(13-23)12-18(22-25)20(26)24-11-8-19(24)15-4-6-16(21)7-5-15/h4-7,12,14,19H,3,8-11,13H2,1-2H3
• InChIKey: WERVXGFAOWAKLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-fluorophenyl)-1-[5-(propan-2-yl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl]azetidine
• IUPAC传统名: 2-(4-fluorophenyl)-1-{5-isopropyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl}azetidine
• 别名: 2-{[2-(4-fluorophenyl)azetidin-1-yl]carbonyl}-5-isopropyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.39283264
• LogD (pH = 7.4): 2.0461612
• Log P: 2.4235413
• 摩尔折射率: 111.3408 cm^3
• 极化性: 37.635944 Å^3
• 极化表面积: 41.37 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: 3
• 质子供体: 0
• Log P: 2.28
• LOG S: -3.75
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3