3-methyl-1-({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)piperidin-3-ol

• ChemBase编号: 585060
• 分子式: C19H22N4O
• 平均质量: 322.40418
• 单一同位素质量: 322.17936134
• SMILES: c12c(cnn1cc(cn2)CN1CC(O)(CCC1)C)c1ccccc1
• Canonical SMILES: CC1(O)CCCN(C1)Cc1cnc2n(c1)ncc2c1ccccc1
• InChI: InChI=1S/C19H22N4O/c1-19(24)8-5-9-22(14-19)12-15-10-20-18-17(11-21-23(18)13-15)16-6-3-2-4-7-16/h2-4,6-7,10-11,13,24H,5,8-9,12,14H2,1H3
• InChIKey: VFOUWHVAISZGRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-1-({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)piperidin-3-ol
• IUPAC传统名: 3-methyl-1-({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)piperidin-3-ol
• 别名: 3-methyl-1-[(3-phenylpyrazolo[1,5-a]pyrimidin-6-yl)methyl]piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.686573
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.32094872
• LogD (pH = 7.4): 1.453059
• Log P: 2.297634
• 摩尔折射率: 105.5942 cm^3
• 极化性: 37.66997 Å^3
• 极化表面积: 53.66 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.99
• LOG S: -1.39
• 极化表面积: 53.66 Å^2
• 可自由旋转的化学键: 3