1-[4-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)pyrimidin-2-yl]piperidin-4-ol

• ChemBase编号: 790834
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: c1(c(n(nc1C)c1ccccc1)C)c1nc(N2CCC(CC2)O)ncc1
• Canonical SMILES: OC1CCN(CC1)c1nccc(n1)c1c(C)nn(c1C)c1ccccc1
• InChI: InChI=1S/C20H23N5O/c1-14-19(15(2)25(23-14)16-6-4-3-5-7-16)18-8-11-21-20(22-18)24-12-9-17(26)10-13-24/h3-8,11,17,26H,9-10,12-13H2,1-2H3
• InChIKey: VREIBDNKDRKIPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)pyrimidin-2-yl]piperidin-4-ol
• IUPAC传统名: 1-[4-(3,5-dimethyl-1-phenylpyrazol-4-yl)pyrimidin-2-yl]piperidin-4-ol
• 别名: 1-[4-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-2-pyrimidinyl]-4-piperidinol

理论计算性质

JChem

• Acid pKa: 15.177564
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6025171
• LogD (pH = 7.4): 2.6044261
• Log P: 2.6044507
• 摩尔折射率: 103.6883 cm^3
• 极化性: 40.355648 Å^3
• 极化表面积: 67.07 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: 1.99
• LOG S: -3.45
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 3