(1-{[5-(4-methylpiperazine-1-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}piperidin-4-yl)methanol

• ChemBase编号: 695123
• 分子式: C19H32N6O2
• 平均质量: 376.49638
• 单一同位素质量: 376.25867429
• SMILES: c12n(nc(c1)CN1CCC(CC1)CO)CCN(C(=O)N1CCN(CC1)C)C2
• Canonical SMILES: OCC1CCN(CC1)Cc1nn2c(c1)CN(CC2)C(=O)N1CCN(CC1)C
• InChI: InChI=1S/C19H32N6O2/c1-21-6-8-23(9-7-21)19(27)24-10-11-25-18(14-24)12-17(20-25)13-22-4-2-16(15-26)3-5-22/h12,16,26H,2-11,13-15H2,1H3
• InChIKey: SGZGAJSSQDYJHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{[5-(4-methylpiperazine-1-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}piperidin-4-yl)methanol
• IUPAC传统名: (1-{[5-(4-methylpiperazine-1-carbonyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}piperidin-4-yl)methanol
• 别名: [1-({5-[(4-methyl-1-piperazinyl)carbonyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl}methyl)-4-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.467189
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.0230327
• LogD (pH = 7.4): -1.2468613
• Log P: -0.91967165
• 摩尔折射率: 116.7668 cm^3
• 极化性: 40.44283 Å^3
• 极化表面积: 68.08 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.02
• LOG S: -2.38
• 极化表面积: 68.08 Å^2
• 可自由旋转的化学键: 3