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

• ChemBase编号: 823563
• 分子式: C13H18ClN5
• 平均质量: 279.76852
• 单一同位素质量: 279.12507328
• SMILES: c1(c(n(nc1CC)C)Cl)CN(Cc1nccnc1)C
• Canonical SMILES: CCc1nn(c(c1CN(Cc1nccnc1)C)Cl)C
• InChI: InChI=1S/C13H18ClN5/c1-4-12-11(13(14)19(3)17-12)9-18(2)8-10-7-15-5-6-16-10/h5-7H,4,8-9H2,1-3H3
• InChIKey: JEOQDNYGFXIGGR-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](methyl)(pyrazin-2-ylmethyl)amine
• IUPAC传统名: [(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl](methyl)(pyrazin-2-ylmethyl)amine
• 别名: 1-(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)-N-methyl-N-(pyrazin-2-ylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.6943402
• LogD (pH = 7.4): 0.8614574
• Log P: 0.86406416
• 摩尔折射率: 87.305 cm^3
• 极化性: 29.262035 Å^3
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.19
• LOG S: -1.25
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 5