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

• ChemBase编号: 642497
• 分子式: C16H23N3
• 平均质量: 257.37392
• 单一同位素质量: 257.18919775
• SMILES: c1(c(nn(c1)CC)C)c1cc(C(N(C)C)C)ccc1
• Canonical SMILES: CCn1nc(c(c1)c1cccc(c1)C(N(C)C)C)C
• InChI: InChI=1S/C16H23N3/c1-6-19-11-16(12(2)17-19)15-9-7-8-14(10-15)13(3)18(4)5/h7-11,13H,6H2,1-5H3
• InChIKey: SHROKEYPIIOAIK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.44479337
• LogD (pH = 7.4): 0.95739067
• Log P: 2.8944812
• 摩尔折射率: 92.3992 cm^3
• 极化性: 32.43265 Å^3
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.79
• LOG S: -2.45
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 4