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

• ChemBase编号: 508235
• 分子式: C13H20N4O
• 平均质量: 248.3241
• 单一同位素质量: 248.16371128
• SMILES: c1(c([nH]nc1C)C)CN(CCc1onc(c1)C)C
• Canonical SMILES: CN(Cc1c(C)n[nH]c1C)CCc1onc(c1)C
• InChI: InChI=1S/C13H20N4O/c1-9-7-12(18-16-9)5-6-17(4)8-13-10(2)14-15-11(13)3/h7H,5-6,8H2,1-4H3,(H,14,15)
• InChIKey: NDRKIGPHJCOCFF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.047421
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.038745
• LogD (pH = 7.4): -0.27290854
• Log P: 0.7501076
• 摩尔折射率: 73.4183 cm^3
• 极化性: 26.814455 Å^3
• 极化表面积: 57.95 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.63
• LOG S: -2.23
• 极化表面积: 57.95 Å^2
• 可自由旋转的化学键: 5