2-methyl-4-(3-{2-methyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carbonyl}phenyl)butan-2-ol

• ChemBase编号: 476349
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: c12n(nc(c1)C)CCN(C(=O)c1cc(CCC(O)(C)C)ccc1)C2
• Canonical SMILES: Cc1nn2c(c1)CN(CC2)C(=O)c1cccc(c1)CCC(O)(C)C
• InChI: InChI=1S/C19H25N3O2/c1-14-11-17-13-21(9-10-22(17)20-14)18(23)16-6-4-5-15(12-16)7-8-19(2,3)24/h4-6,11-12,24H,7-10,13H2,1-3H3
• InChIKey: XBOZRVDRQRABOR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.385123
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9656875
• LogD (pH = 7.4): 1.96644
• Log P: 1.9664496
• 摩尔折射率: 106.1747 cm^3
• 极化性: 35.864853 Å^3
• 极化表面积: 58.36 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: 3
• 质子供体: 1
• Log P: 0.79
• LOG S: -2.26
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 4