1-{4-[4-methyl-2-(1H-pyrazol-1-yl)phenyl]phenyl}-2-(morpholin-4-yl)ethan-1-ol

• ChemBase编号: 369638
• 分子式: C22H25N3O2
• 平均质量: 363.4528
• 单一同位素质量: 363.19467706
• SMILES: n1(c2c(ccc(c2)C)c2ccc(C(CN3CCOCC3)O)cc2)nccc1
• Canonical SMILES: Cc1ccc(c(c1)n1cccn1)c1ccc(cc1)C(CN1CCOCC1)O
• InChI: InChI=1S/C22H25N3O2/c1-17-3-8-20(21(15-17)25-10-2-9-23-25)18-4-6-19(7-5-18)22(26)16-24-11-13-27-14-12-24/h2-10,15,22,26H,11-14,16H2,1H3
• InChIKey: KMUFRONTFUUHKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[4-methyl-2-(1H-pyrazol-1-yl)phenyl]phenyl}-2-(morpholin-4-yl)ethan-1-ol
• IUPAC传统名: 1-{4-[4-methyl-2-(pyrazol-1-yl)phenyl]phenyl}-2-(morpholin-4-yl)ethanol
• 别名: 1-[4'-methyl-2'-(1H-pyrazol-1-yl)biphenyl-4-yl]-2-morpholin-4-ylethanol

理论计算性质

JChem

• Acid pKa: 14.087239
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9490604
• LogD (pH = 7.4): 3.2051153
• Log P: 3.3122725
• 摩尔折射率: 108.1768 cm^3
• 极化性: 43.324467 Å^3
• 极化表面积: 50.52 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: 4
• 质子供体: 1
• Log P: 3.61
• LOG S: -3.93
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 5