1-[(2,6-difluorophenyl)methyl]-4-{octahydropyrrolo[1,2-a]piperazine-2-carbonyl}-1H-1,2,3-triazole

• ChemBase编号: 864852
• 分子式: C17H19F2N5O
• 平均质量: 347.3624664
• 单一同位素质量: 347.15576669
• SMILES: c1(nnn(c1)Cc1c(F)cccc1F)C(=O)N1CC2N(CC1)CCC2
• Canonical SMILES: O=C(c1nnn(c1)Cc1c(F)cccc1F)N1CCN2C(C1)CCC2
• InChI: InChI=1S/C17H19F2N5O/c18-14-4-1-5-15(19)13(14)10-24-11-16(20-21-24)17(25)23-8-7-22-6-2-3-12(22)9-23/h1,4-5,11-12H,2-3,6-10H2
• InChIKey: GJPABJKPHACISD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2,6-difluorophenyl)methyl]-4-{octahydropyrrolo[1,2-a]piperazine-2-carbonyl}-1H-1,2,3-triazole
• IUPAC传统名: 1-[(2,6-difluorophenyl)methyl]-4-{hexahydro-1H-pyrrolo[1,2-a]piperazine-2-carbonyl}-1,2,3-triazole
• 别名: 2-{[1-(2,6-difluorobenzyl)-1H-1,2,3-triazol-4-yl]carbonyl}octahydropyrrolo[1,2-a]pyrazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.7516876
• LogD (pH = 7.4): 1.014886
• Log P: 2.026634
• 摩尔折射率: 100.1249 cm^3
• 极化性: 32.875538 Å^3
• 极化表面积: 54.26 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: 5
• 质子供体: 0
• Log P: 1.41
• LOG S: -2.13
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 3