dimethyl[2-(4-{[1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}morpholin-2-yl)ethyl]amine

• ChemBase编号: 476949
• 分子式: C19H28N4O
• 平均质量: 328.45182
• 单一同位素质量: 328.22631154
• SMILES: n1(ncc(c1)CN1CC(OCC1)CCN(C)C)c1c(C)cccc1
• Canonical SMILES: CN(CCC1OCCN(C1)Cc1cnn(c1)c1ccccc1C)C
• InChI: InChI=1S/C19H28N4O/c1-16-6-4-5-7-19(16)23-14-17(12-20-23)13-22-10-11-24-18(15-22)8-9-21(2)3/h4-7,12,14,18H,8-11,13,15H2,1-3H3
• InChIKey: HKTMJXNSXLKGEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl[2-(4-{[1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}morpholin-2-yl)ethyl]amine
• IUPAC传统名: dimethyl[2-(4-{[1-(2-methylphenyl)pyrazol-4-yl]methyl}morpholin-2-yl)ethyl]amine
• 别名: N,N-dimethyl-2-(4-{[1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}-2-morpholinyl)ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.0343926
• LogD (pH = 7.4): 0.35035664
• Log P: 2.4337533
• 摩尔折射率: 99.6328 cm^3
• 极化性: 38.7808 Å^3
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.9
• LOG S: -1.83
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 5