{1-[3-(3,5-dimethyl-1H-pyrazol-4-yl)phenyl]ethyl}dimethylamine

• ChemBase编号: 856083
• 分子式: C15H21N3
• 平均质量: 243.34734
• 单一同位素质量: 243.17354769
• SMILES: c1(c2cc(C(N(C)C)C)ccc2)c([nH]nc1C)C
• Canonical SMILES: CC(c1cccc(c1)c1c(C)n[nH]c1C)N(C)C
• InChI: InChI=1S/C15H21N3/c1-10-15(11(2)17-16-10)14-8-6-7-13(9-14)12(3)18(4)5/h6-9,12H,1-5H3,(H,16,17)
• InChIKey: UNYCGEWIBZPAKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[3-(3,5-dimethyl-1H-pyrazol-4-yl)phenyl]ethyl}dimethylamine
• IUPAC传统名: {1-[3-(3,5-dimethyl-1H-pyrazol-4-yl)phenyl]ethyl}dimethylamine
• 别名: 1-[3-(3,5-dimethyl-1H-pyrazol-4-yl)phenyl]-N,N-dimethylethanamine

理论计算性质

JChem

• Acid pKa: 15.428928
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.7284568
• LogD (pH = 7.4): 0.67270017
• Log P: 2.6135585
• 摩尔折射率: 77.5843 cm^3
• 极化性: 30.586775 Å^3
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.21
• LOG S: -1.85
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 3