1-[(3-methylpyridin-2-yl)methyl]-4-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}piperazine

• ChemBase编号: 824199
• 分子式: C18H26N6
• 平均质量: 326.43924
• 单一同位素质量: 326.22189486
• SMILES: n1n2c(cc1CN1CCN(Cc3ncccc3C)CC1)CNCC2
• Canonical SMILES: Cc1cccnc1CN1CCN(CC1)Cc1nn2c(c1)CNCC2
• InChI: InChI=1S/C18H26N6/c1-15-3-2-4-20-18(15)14-23-9-7-22(8-10-23)13-16-11-17-12-19-5-6-24(17)21-16/h2-4,11,19H,5-10,12-14H2,1H3
• InChIKey: USPOTLIFFDMTTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-methylpyridin-2-yl)methyl]-4-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}piperazine
• IUPAC传统名: 1-[(3-methylpyridin-2-yl)methyl]-4-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}piperazine
• 别名: 2-({4-[(3-methyl-2-pyridinyl)methyl]-1-piperazinyl}methyl)-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): -2.7570875
• LogD (pH = 7.4): 0.15089129
• Log P: 0.6796131
• 摩尔折射率: 107.1632 cm^3
• 极化性: 37.20799 Å^3
• 极化表面积: 49.22 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.49
• LOG S: 0.49
• 极化表面积: 49.22 Å^2
• 可自由旋转的化学键: 4