[(3,5-dimethyl-1H-pyrazol-4-yl)methyl](methyl)[2-(oxan-2-ylmethoxy)ethyl]amine

• ChemBase编号: 757926
• 分子式: C15H27N3O2
• 平均质量: 281.39378
• 单一同位素质量: 281.21032712
• SMILES: c1(c([nH]nc1C)C)CN(CCOCC1OCCCC1)C
• Canonical SMILES: CN(Cc1c(C)n[nH]c1C)CCOCC1CCCCO1
• InChI: InChI=1S/C15H27N3O2/c1-12-15(13(2)17-16-12)10-18(3)7-9-19-11-14-6-4-5-8-20-14/h14H,4-11H2,1-3H3,(H,16,17)
• InChIKey: AOFVIWJARSTTCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3,5-dimethyl-1H-pyrazol-4-yl)methyl](methyl)[2-(oxan-2-ylmethoxy)ethyl]amine
• IUPAC传统名: [(3,5-dimethyl-1H-pyrazol-4-yl)methyl](methyl)[2-(oxan-2-ylmethoxy)ethyl]amine
• 别名: N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-methyl-2-(tetrahydro-2H-pyran-2-ylmethoxy)ethanamine

理论计算性质

JChem

• Acid pKa: 15.047408
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0458642
• LogD (pH = 7.4): 0.7112617
• Log P: 1.3659402
• 摩尔折射率: 81.9285 cm^3
• 极化性: 31.255545 Å^3
• 极化表面积: 50.38 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: 1
• Log P: 1.69
• LOG S: -2.31
• 极化表面积: 50.38 Å^2
• 可自由旋转的化学键: 7