(4-{[3,5-dimethyl-2-(1H-pyrazol-1-yl)phenyl]methyl}morpholin-3-yl)methanol

• ChemBase编号: 487454
• 分子式: C17H23N3O2
• 平均质量: 301.38342
• 单一同位素质量: 301.17902699
• SMILES: c1(c(n2nccc2)c(cc(c1)C)C)CN1C(COCC1)CO
• Canonical SMILES: OCC1COCCN1Cc1cc(C)cc(c1n1cccn1)C
• InChI: InChI=1S/C17H23N3O2/c1-13-8-14(2)17(20-5-3-4-18-20)15(9-13)10-19-6-7-22-12-16(19)11-21/h3-5,8-9,16,21H,6-7,10-12H2,1-2H3
• InChIKey: IGJXOPVXNIQIAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (4-{[3,5-dimethyl-2-(1H-pyrazol-1-yl)phenyl]methyl}morpholin-3-yl)methanol
• IUPAC传统名: (4-{[3,5-dimethyl-2-(pyrazol-1-yl)phenyl]methyl}morpholin-3-yl)methanol
• 别名: {4-[3,5-dimethyl-2-(1H-pyrazol-1-yl)benzyl]morpholin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.038292
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7037575
• LogD (pH = 7.4): 2.0429335
• Log P: 2.1784685
• 摩尔折射率: 88.0818 cm^3
• 极化性: 34.088123 Å^3
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.1
• LOG S: -2.18
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 4