dimethyl(2-{4-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]morpholin-2-yl}ethyl)amine

• ChemBase编号: 611398
• 分子式: C16H30N4O
• 平均质量: 294.4356
• 单一同位素质量: 294.2419616
• SMILES: c1(c(n(nc1)CCC)C)CN1CC(OCC1)CCN(C)C
• Canonical SMILES: CCCn1ncc(c1C)CN1CCOC(C1)CCN(C)C
• InChI: InChI=1S/C16H30N4O/c1-5-7-20-14(2)15(11-17-20)12-19-9-10-21-16(13-19)6-8-18(3)4/h11,16H,5-10,12-13H2,1-4H3
• InChIKey: VUAPWLMUBVPRTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl(2-{4-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]morpholin-2-yl}ethyl)amine
• IUPAC传统名: dimethyl(2-{4-[(5-methyl-1-propylpyrazol-4-yl)methyl]morpholin-2-yl}ethyl)amine
• 别名: N,N-dimethyl-2-{4-[(5-methyl-1-propyl-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): -3.2802353
• LogD (pH = 7.4): -0.7672085
• Log P: 1.3412652
• 摩尔折射率: 99.5556 cm^3
• 极化性: 33.930134 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: 1.74
• LOG S: -0.79
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 4