1-{3-[(3-{octahydropyrrolo[1,2-a]piperazine-2-carbonyl}-1H-pyrazol-5-yl)methoxy]phenyl}ethan-1-one

• ChemBase编号: 553736
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: c1(n[nH]c(c1)COc1cc(C(=O)C)ccc1)C(=O)N1CC2N(CC1)CCC2
• Canonical SMILES: O=C(c1n[nH]c(c1)COc1cccc(c1)C(=O)C)N1CCN2C(C1)CCC2
• InChI: InChI=1S/C20H24N4O3/c1-14(25)15-4-2-6-18(10-15)27-13-16-11-19(22-21-16)20(26)24-9-8-23-7-3-5-17(23)12-24/h2,4,6,10-11,17H,3,5,7-9,12-13H2,1H3,(H,21,22)
• InChIKey: FIAYORSPMZXISN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[(3-{octahydropyrrolo[1,2-a]piperazine-2-carbonyl}-1H-pyrazol-5-yl)methoxy]phenyl}ethan-1-one
• IUPAC传统名: 1-{3-[(5-{hexahydro-1H-pyrrolo[1,2-a]piperazine-2-carbonyl}-2H-pyrazol-3-yl)methoxy]phenyl}ethanone
• 别名: 1-(3-{[3-(hexahydropyrrolo[1,2-a]pyrazin-2(1H)-ylcarbonyl)-1H-pyrazol-5-yl]methoxy}phenyl)ethanone

理论计算性质

JChem

• Acid pKa: 10.090053
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4839499
• LogD (pH = 7.4): 0.27882004
• Log P: 1.1877459
• 摩尔折射率: 102.8626 cm^3
• 极化性: 38.798897 Å^3
• 极化表面积: 78.53 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: 5
• 质子供体: 1
• Log P: 1.73
• LOG S: -2.96
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 5