3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1-{4-[2-(pyridin-2-yl)ethyl]piperazin-1-yl}propan-1-one

• ChemBase编号: 769970
• 分子式: C20H28N6O
• 平均质量: 368.47592
• 单一同位素质量: 368.23245955
• SMILES: n12nc(cc1CNCC2)CCC(=O)N1CCN(CCc2ncccc2)CC1
• Canonical SMILES: O=C(N1CCN(CC1)CCc1ccccn1)CCc1nn2c(c1)CNCC2
• InChI: InChI=1S/C20H28N6O/c27-20(5-4-18-15-19-16-21-8-10-26(19)23-18)25-13-11-24(12-14-25)9-6-17-3-1-2-7-22-17/h1-3,7,15,21H,4-6,8-14,16H2
• InChIKey: BHEVNIXDTXHBER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1-{4-[2-(pyridin-2-yl)ethyl]piperazin-1-yl}propan-1-one
• IUPAC传统名: 3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1-{4-[2-(pyridin-2-yl)ethyl]piperazin-1-yl}propan-1-one
• 别名: 2-(3-oxo-3-{4-[2-(2-pyridinyl)ethyl]-1-piperazinyl}propyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.4703248
• LogD (pH = 7.4): -0.56142306
• Log P: -0.023021787
• 摩尔折射率: 115.9013 cm^3
• 极化性: 40.573067 Å^3
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.61
• LOG S: -1.38
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 6