1-{4-[1-(2-methylphenyl)-1H-pyrazol-4-yl]pyrimidin-2-yl}piperidin-3-ol

• ChemBase编号: 577127
• 分子式: C19H21N5O
• 平均质量: 335.40294
• 单一同位素质量: 335.17461032
• SMILES: n1(ncc(c1)c1nc(N2CC(O)CCC2)ncc1)c1c(C)cccc1
• Canonical SMILES: OC1CCCN(C1)c1nccc(n1)c1cnn(c1)c1ccccc1C
• InChI: InChI=1S/C19H21N5O/c1-14-5-2-3-7-18(14)24-12-15(11-21-24)17-8-9-20-19(22-17)23-10-4-6-16(25)13-23/h2-3,5,7-9,11-12,16,25H,4,6,10,13H2,1H3
• InChIKey: BQNPIBFWKYJYOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[1-(2-methylphenyl)-1H-pyrazol-4-yl]pyrimidin-2-yl}piperidin-3-ol
• IUPAC传统名: 1-{4-[1-(2-methylphenyl)pyrazol-4-yl]pyrimidin-2-yl}piperidin-3-ol
• 别名: 1-{4-[1-(2-methylphenyl)-1H-pyrazol-4-yl]-2-pyrimidinyl}-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.867069
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.2429283
• LogD (pH = 7.4): 3.2443256
• Log P: 3.2443435
• 摩尔折射率: 98.7675 cm^3
• 极化性: 38.593628 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: 3.19
• LOG S: -4.37
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 3