[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl](2-methoxyethyl)[(1-methyl-1H-pyrazol-4-yl)methyl]amine

• ChemBase编号: 348659
• 分子式: C15H24ClN5O
• 平均质量: 325.83696
• 单一同位素质量: 325.16693809
• SMILES: c1(c(n(nc1CC)C)Cl)CN(Cc1cn(nc1)C)CCOC
• Canonical SMILES: COCCN(Cc1c(CC)nn(c1Cl)C)Cc1cnn(c1)C
• InChI: InChI=1S/C15H24ClN5O/c1-5-14-13(15(16)20(3)18-14)11-21(6-7-22-4)10-12-8-17-19(2)9-12/h8-9H,5-7,10-11H2,1-4H3
• InChIKey: YYGOLUMJLNRUMZ-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-methoxyethyl)[(1-methyl-1H-pyrazol-4-yl)methyl]amine
• IUPAC传统名: [(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl](2-methoxyethyl)[(1-methylpyrazol-4-yl)methyl]amine
• 别名: N-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]-2-methoxy-N-[(1-methyl-1H-pyrazol-4-yl)methyl]ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.8871562
• LogD (pH = 7.4): 1.5766877
• Log P: 1.5988216
• 摩尔折射率: 112.0879 cm^3
• 极化性: 34.01155 Å^3
• 极化表面积: 48.11 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.71
• LOG S: -2.02
• 极化表面积: 48.11 Å^2
• 可自由旋转的化学键: 8