4,4-difluoro-1-{1-methyl-1H-pyrazolo[1,5-a]imidazole-7-carbonyl}piperidine

• ChemBase编号: 681406
• 分子式: C12H14F2N4O
• 平均质量: 268.2625664
• 单一同位素质量: 268.11356753
• SMILES: c1(c2n(nc1)ccn2C)C(=O)N1CCC(CC1)(F)F
• Canonical SMILES: O=C(c1cnn2c1n(C)cc2)N1CCC(CC1)(F)F
• InChI: InChI=1S/C12H14F2N4O/c1-16-6-7-18-10(16)9(8-15-18)11(19)17-4-2-12(13,14)3-5-17/h6-8H,2-5H2,1H3
• InChIKey: KPTZVWUQAHOLOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,4-difluoro-1-{1-methyl-1H-pyrazolo[1,5-a]imidazole-7-carbonyl}piperidine
• IUPAC传统名: 4,4-difluoro-1-{1-methylpyrazolo[1,5-a]imidazole-7-carbonyl}piperidine
• 别名: 7-[(4,4-difluoropiperidin-1-yl)carbonyl]-1-methyl-1H-imidazo[1,2-b]pyrazole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.4530579
• LogD (pH = 7.4): 1.4530581
• Log P: 1.4530581
• 摩尔折射率: 75.1257 cm^3
• 极化性: 23.688625 Å^3
• 极化表面积: 42.54 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: -0.57
• LOG S: -1.97
• 极化表面积: 42.54 Å^2
• 可自由旋转的化学键: 1