2-phenoxy-1-(4-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}piperazin-1-yl)ethan-1-one

• ChemBase编号: 483740
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: n1n2c(cc1CN1CCN(C(=O)COc3ccccc3)CC1)CNCC2
• Canonical SMILES: O=C(N1CCN(CC1)Cc1nn2c(c1)CNCC2)COc1ccccc1
• InChI: InChI=1S/C19H25N5O2/c25-19(15-26-18-4-2-1-3-5-18)23-10-8-22(9-11-23)14-16-12-17-13-20-6-7-24(17)21-16/h1-5,12,20H,6-11,13-15H2
• InChIKey: CJWGLTUEHHRLLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-phenoxy-1-(4-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}piperazin-1-yl)ethan-1-one
• IUPAC传统名: 2-phenoxy-1-(4-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}piperazin-1-yl)ethanone
• 别名: 2-{[4-(phenoxyacetyl)-1-piperazinyl]methyl}-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

理论计算性质

JChem

• Acid pKa: 16.563078
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.9503273
• LogD (pH = 7.4): -0.107945904
• Log P: 0.32171702
• 摩尔折射率: 110.4218 cm^3
• 极化性: 38.54346 Å^3
• 极化表面积: 62.63 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: -0.41
• LOG S: -2.75
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 5