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

• ChemBase编号: 768060
• 分子式: C15H24ClN5
• 平均质量: 309.83756
• 单一同位素质量: 309.17202347
• SMILES: c1(c(n(nc1CC)C)Cl)CN(CCc1c([nH]nc1C)C)C
• Canonical SMILES: CCc1nn(c(c1CN(CCc1c(C)n[nH]c1C)C)Cl)C
• InChI: InChI=1S/C15H24ClN5/c1-6-14-13(15(16)21(5)19-14)9-20(4)8-7-12-10(2)17-18-11(12)3/h6-9H2,1-5H3,(H,17,18)
• InChIKey: NJOBPAXKMWRASZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl][2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]methylamine
• IUPAC传统名: [(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl][2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]methylamine
• 别名: N-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-methylethanamine

理论计算性质

JChem

• Acid pKa: 16.27858
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.1941765
• LogD (pH = 7.4): 1.8132365
• Log P: 2.1417139
• 摩尔折射率: 100.3246 cm^3
• 极化性: 33.1485 Å^3
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.94
• LOG S: -2.96
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 6