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

• ChemBase编号: 349908
• 分子式: C19H27N3O
• 平均质量: 313.43718
• 单一同位素质量: 313.2154125
• SMILES: n12c(cc(n1)C)CN(CC2)Cc1ccc(CCC(O)(C)C)cc1
• Canonical SMILES: Cc1nn2c(c1)CN(CC2)Cc1ccc(cc1)CCC(O)(C)C
• InChI: InChI=1S/C19H27N3O/c1-15-12-18-14-21(10-11-22(18)20-15)13-17-6-4-16(5-7-17)8-9-19(2,3)23/h4-7,12,23H,8-11,13-14H2,1-3H3
• InChIKey: FHGNIQCFCCANNT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.385124
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.89926994
• LogD (pH = 7.4): 2.3941126
• Log P: 2.609854
• 摩尔折射率: 105.8456 cm^3
• 极化性: 36.326866 Å^3
• 极化表面积: 41.29 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: 3
• 质子供体: 1
• Log P: 2.03
• LOG S: -2.21
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 5