4-{[2,4-dimethyl-6-(1H-pyrazol-1-yl)phenyl]methyl}-2-(pyridin-3-yl)morpholine

• ChemBase编号: 427819
• 分子式: C21H24N4O
• 平均质量: 348.44146
• 单一同位素质量: 348.19501141
• SMILES: c1(c(n2nccc2)cc(cc1C)C)CN1CC(c2cnccc2)OCC1
• Canonical SMILES: Cc1cc(C)c(c(c1)n1cccn1)CN1CCOC(C1)c1cccnc1
• InChI: InChI=1S/C21H24N4O/c1-16-11-17(2)19(20(12-16)25-8-4-7-23-25)14-24-9-10-26-21(15-24)18-5-3-6-22-13-18/h3-8,11-13,21H,9-10,14-15H2,1-2H3
• InChIKey: NYZMVLVKSDYPIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[2,4-dimethyl-6-(1H-pyrazol-1-yl)phenyl]methyl}-2-(pyridin-3-yl)morpholine
• IUPAC传统名: 4-{[2,4-dimethyl-6-(pyrazol-1-yl)phenyl]methyl}-2-(pyridin-3-yl)morpholine
• 别名: 4-[2,4-dimethyl-6-(1H-pyrazol-1-yl)benzyl]-2-pyridin-3-ylmorpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5018829
• LogD (pH = 7.4): 3.086455
• Log P: 3.3753712
• 摩尔折射率: 104.2452 cm^3
• 极化性: 40.339764 Å^3
• 极化表面积: 43.18 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: 0
• Log P: 2.5
• LOG S: -1.57
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 4