dimethyl(2-{4-[(1-methyl-3-phenyl-1H-pyrazol-4-yl)methyl]morpholin-2-yl}ethyl)amine

• ChemBase编号: 663077
• 分子式: C19H28N4O
• 平均质量: 328.45182
• 单一同位素质量: 328.22631154
• SMILES: c1(c(nn(c1)C)c1ccccc1)CN1CC(OCC1)CCN(C)C
• Canonical SMILES: CN(CCC1OCCN(C1)Cc1cn(nc1c1ccccc1)C)C
• InChI: InChI=1S/C19H28N4O/c1-21(2)10-9-18-15-23(11-12-24-18)14-17-13-22(3)20-19(17)16-7-5-4-6-8-16/h4-8,13,18H,9-12,14-15H2,1-3H3
• InChIKey: XRSOJCMZBWMNLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl(2-{4-[(1-methyl-3-phenyl-1H-pyrazol-4-yl)methyl]morpholin-2-yl}ethyl)amine
• IUPAC传统名: dimethyl(2-{4-[(1-methyl-3-phenylpyrazol-4-yl)methyl]morpholin-2-yl}ethyl)amine
• 别名: N,N-dimethyl-2-{4-[(1-methyl-3-phenyl-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): -2.8170125
• LogD (pH = 7.4): 0.04052664
• Log P: 2.2954493
• 摩尔折射率: 109.8975 cm^3
• 极化性: 39.476746 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: 2.26
• LOG S: -1.5
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 5