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

• ChemBase编号: 526011
• 分子式: C20H26N6O
• 平均质量: 366.46004
• 单一同位素质量: 366.21680948
• SMILES: n12c(cc(n1)CN(CCc1c[nH]nc1)C)CN(Cc1cc(O)ccc1)CC2
• Canonical SMILES: CN(Cc1nn2c(c1)CN(CC2)Cc1cccc(c1)O)CCc1c[nH]nc1
• InChI: InChI=1S/C20H26N6O/c1-24(6-5-17-11-21-22-12-17)14-18-10-19-15-25(7-8-26(19)23-18)13-16-3-2-4-20(27)9-16/h2-4,9-12,27H,5-8,13-15H2,1H3,(H,21,22)
• InChIKey: FQIRUGMSCSFQFL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.4219475
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.66354287
• LogD (pH = 7.4): 1.4617819
• Log P: 1.7045131
• 摩尔折射率: 119.0816 cm^3
• 极化性: 40.625546 Å^3
• 极化表面积: 73.21 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.43
• LOG S: -0.65
• 极化表面积: 73.21 Å^2
• 可自由旋转的化学键: 7