1-{4-[(3-{octahydropyrrolo[1,2-a]piperazine-2-carbonyl}-1,2-oxazol-5-yl)methoxy]phenyl}-1H-1,2,4-triazole

• ChemBase编号: 336057
• 分子式: C20H22N6O3
• 平均质量: 394.42708
• 单一同位素质量: 394.17533859
• SMILES: c1(C(=O)N2CC3N(CC2)CCC3)noc(c1)COc1ccc(n2ncnc2)cc1
• Canonical SMILES: O=C(c1noc(c1)COc1ccc(cc1)n1cncn1)N1CCN2C(C1)CCC2
• InChI: InChI=1S/C20H22N6O3/c27-20(25-9-8-24-7-1-2-16(24)11-25)19-10-18(29-23-19)12-28-17-5-3-15(4-6-17)26-14-21-13-22-26/h3-6,10,13-14,16H,1-2,7-9,11-12H2
• InChIKey: HYYOEMYBXBXXRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(3-{octahydropyrrolo[1,2-a]piperazine-2-carbonyl}-1,2-oxazol-5-yl)methoxy]phenyl}-1H-1,2,4-triazole
• IUPAC传统名: 1-{4-[(3-{hexahydro-1H-pyrrolo[1,2-a]piperazine-2-carbonyl}-1,2-oxazol-5-yl)methoxy]phenyl}-1,2,4-triazole
• 别名: 2-[(5-{[4-(1H-1,2,4-triazol-1-yl)phenoxy]methyl}-3-isoxazolyl)carbonyl]octahydropyrrolo[1,2-a]pyrazine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.4732667
• LogD (pH = 7.4): 0.29981875
• Log P: 1.2204199
• 摩尔折射率: 107.7502 cm^3
• 极化性: 40.448982 Å^3
• 极化表面积: 89.52 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: 8
• 质子供体: 0
• Log P: 1.45
• LOG S: -2.27
• 极化表面积: 89.52 Å^2
• 可自由旋转的化学键: 5