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

• ChemBase编号: 757035
• 分子式: C15H22F2N4O
• 平均质量: 312.3581864
• 单一同位素质量: 312.17616778
• SMILES: n12nc(cc1CNCCC2)CCC(=O)N1CCC(CC1)(F)F
• Canonical SMILES: O=C(N1CCC(CC1)(F)F)CCc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C15H22F2N4O/c16-15(17)4-8-20(9-5-15)14(22)3-2-12-10-13-11-18-6-1-7-21(13)19-12/h10,18H,1-9,11H2
• InChIKey: ZKLJTWKPAVIQDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4,4-difluoropiperidin-1-yl)-3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propan-1-one
• IUPAC传统名: 1-(4,4-difluoropiperidin-1-yl)-3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propan-1-one
• 别名: 2-[3-(4,4-difluoro-1-piperidinyl)-3-oxopropyl]-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: 1
• LogD (pH = 5.5): -2.461579
• LogD (pH = 7.4): -0.8401529
• Log P: 0.43425706
• 摩尔折射率: 89.6863 cm^3
• 极化性: 29.93882 Å^3
• 极化表面积: 50.16 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: 1
• Log P: -0.13
• LOG S: -2.68
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 3