1-{2-[3-(1-methyl-1H-pyrazol-5-yl)phenyl]pyrimidin-4-yl}piperidin-3-ol

• ChemBase编号: 580144
• 分子式: C19H21N5O
• 平均质量: 335.40294
• 单一同位素质量: 335.17461032
• SMILES: n1c(N2CC(O)CCC2)ccnc1c1cc(c2n(ncc2)C)ccc1
• Canonical SMILES: OC1CCCN(C1)c1ccnc(n1)c1cccc(c1)c1ccnn1C
• InChI: InChI=1S/C19H21N5O/c1-23-17(7-10-21-23)14-4-2-5-15(12-14)19-20-9-8-18(22-19)24-11-3-6-16(25)13-24/h2,4-5,7-10,12,16,25H,3,6,11,13H2,1H3
• InChIKey: GIDJGWAYLCHIMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[3-(1-methyl-1H-pyrazol-5-yl)phenyl]pyrimidin-4-yl}piperidin-3-ol
• IUPAC传统名: 1-{2-[3-(2-methylpyrazol-3-yl)phenyl]pyrimidin-4-yl}piperidin-3-ol
• 别名: 1-{2-[3-(1-methyl-1H-pyrazol-5-yl)phenyl]pyrimidin-4-yl}piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.869826
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5904691
• LogD (pH = 7.4): 2.8415737
• Log P: 2.8459892
• 摩尔折射率: 120.2961 cm^3
• 极化性: 38.574745 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: 1.19
• LOG S: -2.66
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 3