[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl](ethyl)[(1-ethyl-1H-pyrazol-4-yl)methyl]amine

• ChemBase编号: 849629
• 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(Cc1cn(nc1)CC)CC
• Canonical SMILES: CCN(Cc1c(CC)nn(c1Cl)C)Cc1cnn(c1)CC
• InChI: InChI=1S/C15H24ClN5/c1-5-14-13(15(16)19(4)18-14)11-20(6-2)9-12-8-17-21(7-3)10-12/h8,10H,5-7,9,11H2,1-4H3
• InChIKey: QDVIRNFDMPADBC-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](ethyl)[(1-ethyl-1H-pyrazol-4-yl)methyl]amine
• IUPAC传统名: [(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl](ethyl)[(1-ethylpyrazol-4-yl)methyl]amine
• 别名: N-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]-N-[(1-ethyl-1H-pyrazol-4-yl)methyl]ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3205094
• LogD (pH = 7.4): 2.3080764
• Log P: 2.3594131
• 摩尔折射率: 110.5416 cm^3
• 极化性: 33.299328 Å^3
• 极化表面积: 38.88 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: 3
• 质子供体: 0
• Log P: 2.71
• LOG S: -2.77
• 极化表面积: 38.88 Å^2
• 可自由旋转的化学键: 7