(4-{[2,4-dimethyl-6-(1H-pyrazol-1-yl)phenyl]methyl}morpholin-2-yl)methanamine

• ChemBase编号: 463946
• 分子式: C17H24N4O
• 平均质量: 300.39866
• 单一同位素质量: 300.19501141
• SMILES: c1(c(n2nccc2)cc(cc1C)C)CN1CC(OCC1)CN
• Canonical SMILES: NCC1OCCN(C1)Cc1c(C)cc(cc1n1cccn1)C
• InChI: InChI=1S/C17H24N4O/c1-13-8-14(2)16(17(9-13)21-5-3-4-19-21)12-20-6-7-22-15(10-18)11-20/h3-5,8-9,15H,6-7,10-12,18H2,1-2H3
• InChIKey: RENGMJRAHOQJQS-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}morpholin-2-yl)methanamine
• IUPAC传统名: (4-{[2,4-dimethyl-6-(pyrazol-1-yl)phenyl]methyl}morpholin-2-yl)methanamine
• 别名: ({4-[2,4-dimethyl-6-(1H-pyrazol-1-yl)benzyl]morpholin-2-yl}methyl)amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9009864
• LogD (pH = 7.4): 0.01588823
• Log P: 2.0715866
• 摩尔折射率: 89.7393 cm^3
• 极化性: 35.011913 Å^3
• 极化表面积: 56.31 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: 1.31
• LOG S: -1.5
• 极化表面积: 56.31 Å^2
• 可自由旋转的化学键: 4