[(1,3-dimethyl-1H-pyrazol-4-yl)methyl](methyl)[4-(morpholin-4-yl)butyl]amine

• ChemBase编号: 413307
• 分子式: C15H28N4O
• 平均质量: 280.40902
• 单一同位素质量: 280.22631154
• SMILES: c1(c(nn(c1)C)C)CN(CCCCN1CCOCC1)C
• Canonical SMILES: CN(Cc1cn(nc1C)C)CCCCN1CCOCC1
• InChI: InChI=1S/C15H28N4O/c1-14-15(13-18(3)16-14)12-17(2)6-4-5-7-19-8-10-20-11-9-19/h13H,4-12H2,1-3H3
• InChIKey: WJIUADBSETTYRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1,3-dimethyl-1H-pyrazol-4-yl)methyl](methyl)[4-(morpholin-4-yl)butyl]amine
• IUPAC传统名: [(1,3-dimethylpyrazol-4-yl)methyl](methyl)[4-(morpholin-4-yl)butyl]amine
• 别名: N-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-N-methyl-4-morpholin-4-ylbutan-1-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -4.2380614
• LogD (pH = 7.4): -0.8608008
• Log P: 0.8513393
• 摩尔折射率: 94.6992 cm^3
• 极化性: 32.08619 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: 4
• 质子供体: 0
• Log P: 0.67
• LOG S: -0.81
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 7