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

• ChemBase编号: 368897
• 分子式: C16H28N4O
• 平均质量: 292.41972
• 单一同位素质量: 292.22631154
• SMILES: c1(c(nn(c1)CC=C)C)CN1CC(OCC1)CCN(C)C
• Canonical SMILES: C=CCn1nc(c(c1)CN1CCOC(C1)CCN(C)C)C
• InChI: InChI=1S/C16H28N4O/c1-5-7-20-12-15(14(2)17-20)11-19-9-10-21-16(13-19)6-8-18(3)4/h5,12,16H,1,6-11,13H2,2-4H3
• InChIKey: CPEDBMIVDAFIOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl[2-(4-{[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}morpholin-2-yl)ethyl]amine
• IUPAC传统名: dimethyl[2-(4-{[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}morpholin-2-yl)ethyl]amine
• 别名: (2-{4-[(1-allyl-3-methyl-1H-pyrazol-4-yl)methyl]-2-morpholinyl}ethyl)dimethylamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.4897113
• LogD (pH = 7.4): -0.9821928
• Log P: 1.1249936
• 摩尔折射率: 98.8875 cm^3
• 极化性: 33.769367 Å^3
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.46
• LOG S: -0.68
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 6