2-(3,4-dichlorophenyl)-4-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]morpholine

• ChemBase编号: 817743
• 分子式: C16H19Cl2N3O
• 平均质量: 340.24756
• 单一同位素质量: 339.0905176
• SMILES: c1(c([nH]nc1C)C)CN1CC(c2cc(c(cc2)Cl)Cl)OCC1
• Canonical SMILES: Clc1cc(ccc1Cl)C1OCCN(C1)Cc1c(C)n[nH]c1C
• InChI: InChI=1S/C16H19Cl2N3O/c1-10-13(11(2)20-19-10)8-21-5-6-22-16(9-21)12-3-4-14(17)15(18)7-12/h3-4,7,16H,5-6,8-9H2,1-2H3,(H,19,20)
• InChIKey: ONDZLWZLCFYMKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,4-dichlorophenyl)-4-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]morpholine
• IUPAC传统名: 2-(3,4-dichlorophenyl)-4-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]morpholine
• 别名: 2-(3,4-dichlorophenyl)-4-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]morpholine

理论计算性质

JChem

• Acid pKa: 15.047278
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5812309
• LogD (pH = 7.4): 3.2995214
• Log P: 3.3235872
• 摩尔折射率: 90.9962 cm^3
• 极化性: 34.728626 Å^3
• 极化表面积: 41.15 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: 3
• 质子供体: 1
• Log P: 3.26
• LOG S: -3.46
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 3