2-methyl-3-[2-(4-methylpiperazine-1-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carbonyl]phenol

• ChemBase编号: 853007
• 分子式: C20H25N5O3
• 平均质量: 383.4442
• 单一同位素质量: 383.19573969
• SMILES: c1(nn2c(c1)CN(C(=O)c1c(c(O)ccc1)C)CC2)C(=O)N1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)C(=O)c1nn2c(c1)CN(CC2)C(=O)c1cccc(c1C)O
• InChI: InChI=1S/C20H25N5O3/c1-14-16(4-3-5-18(14)26)19(27)24-10-11-25-15(13-24)12-17(21-25)20(28)23-8-6-22(2)7-9-23/h3-5,12,26H,6-11,13H2,1-2H3
• InChIKey: PHRDVBQQSPBVNP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.276997
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.26414257
• LogD (pH = 7.4): 0.8362718
• Log P: 0.912866
• 摩尔折射率: 117.9263 cm^3
• 极化性: 39.611595 Å^3
• 极化表面积: 81.91 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.16
• LOG S: -2.4
• 极化表面积: 81.91 Å^2
• 可自由旋转的化学键: 2