3-[(2-{[3-(dimethylamino)piperidin-1-yl]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl)methyl]phenol

• ChemBase编号: 442756
• 分子式: C21H31N5O
• 平均质量: 369.50374
• 单一同位素质量: 369.25286064
• SMILES: n12c(cc(n1)CN1CC(N(C)C)CCC1)CN(Cc1cc(O)ccc1)CC2
• Canonical SMILES: CN(C1CCCN(C1)Cc1nn2c(c1)CN(CC2)Cc1cccc(c1)O)C
• InChI: InChI=1S/C21H31N5O/c1-23(2)19-6-4-8-24(15-19)14-18-12-20-16-25(9-10-26(20)22-18)13-17-5-3-7-21(27)11-17/h3,5,7,11-12,19,27H,4,6,8-10,13-16H2,1-2H3
• InChIKey: VYVXERPKQPPUPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2-{[3-(dimethylamino)piperidin-1-yl]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl)methyl]phenol
• IUPAC传统名: 3-[(2-{[3-(dimethylamino)piperidin-1-yl]methyl}-4H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl)methyl]phenol
• 别名: 3-{[2-{[3-(dimethylamino)-1-piperidinyl]methyl}-6,7-dihydropyrazolo[1,5-a]pyrazin-5(4H)-yl]methyl}phenol

理论计算性质

JChem

• Acid pKa: 9.186879
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.93637
• LogD (pH = 7.4): -0.13422132
• Log P: 1.2251604
• 摩尔折射率: 121.2569 cm^3
• 极化性: 42.4731 Å^3
• 极化表面积: 47.77 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: 0.27
• LOG S: -0.54
• 极化表面积: 47.77 Å^2
• 可自由旋转的化学键: 5