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

• ChemBase编号: 596160
• 分子式: C20H34N6O
• 平均质量: 374.52356
• 单一同位素质量: 374.27940974
• SMILES: n12nc(cc1CNCC2)CCC(=O)N1CCN(CC2CCN(CC2)C)CC1
• Canonical SMILES: CN1CCC(CC1)CN1CCN(CC1)C(=O)CCc1nn2c(c1)CNCC2
• InChI: InChI=1S/C20H34N6O/c1-23-7-4-17(5-8-23)16-24-10-12-25(13-11-24)20(27)3-2-18-14-19-15-21-6-9-26(19)22-18/h14,17,21H,2-13,15-16H2,1H3
• InChIKey: SIEKDJPXXDATSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl}-3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propan-1-one
• IUPAC传统名: 1-{4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl}-3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propan-1-one
• 别名: 2-(3-{4-[(1-methyl-4-piperidinyl)methyl]-1-piperazinyl}-3-oxopropyl)-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): -7.9035854
• LogD (pH = 7.4): -3.0755591
• Log P: -0.36090022
• 摩尔折射率: 119.5375 cm^3
• 极化性: 41.95968 Å^3
• 极化表面积: 56.64 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: -0.2
• LOG S: -3.07
• 极化表面积: 56.64 Å^2
• 可自由旋转的化学键: 5