3-{5-[(2-fluorophenyl)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1-(pyrrolidin-1-yl)propan-1-one

• ChemBase编号: 410869
• 分子式: C21H27FN4O
• 平均质量: 370.4636832
• 单一同位素质量: 370.21688972
• SMILES: c12n(nc(c1)CCC(=O)N1CCCC1)CCCN(C2)Cc1c(F)cccc1
• Canonical SMILES: O=C(N1CCCC1)CCc1nn2c(c1)CN(CCC2)Cc1ccccc1F
• InChI: InChI=1S/C21H27FN4O/c22-20-7-2-1-6-17(20)15-24-10-5-13-26-19(16-24)14-18(23-26)8-9-21(27)25-11-3-4-12-25/h1-2,6-7,14H,3-5,8-13,15-16H2
• InChIKey: IATSUESPNKVWIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[(2-fluorophenyl)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1-(pyrrolidin-1-yl)propan-1-one
• IUPAC传统名: 3-{5-[(2-fluorophenyl)methyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1-(pyrrolidin-1-yl)propan-1-one
• 别名: 5-(2-fluorobenzyl)-2-[3-oxo-3-(1-pyrrolidinyl)propyl]-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): 0.12725328
• LogD (pH = 7.4): 1.7203999
• Log P: 2.0205536
• 摩尔折射率: 115.7484 cm^3
• 极化性: 39.676575 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.76
• LOG S: -3.4
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5