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

• ChemBase编号: 822983
• 分子式: C16H23ClN4
• 平均质量: 306.83362
• 单一同位素质量: 306.16112444
• SMILES: c1(c(n(nc1CC)C)Cl)CN(Cc1ncc(cc1)CC)C
• Canonical SMILES: CCc1ccc(nc1)CN(Cc1c(CC)nn(c1Cl)C)C
• InChI: InChI=1S/C16H23ClN4/c1-5-12-7-8-13(18-9-12)10-20(3)11-14-15(6-2)19-21(4)16(14)17/h7-9H,5-6,10-11H2,1-4H3
• InChIKey: GZOYMTMLKSPWCB-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][(5-ethylpyridin-2-yl)methyl]methylamine
• IUPAC传统名: [(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl][(5-ethylpyridin-2-yl)methyl]methylamine
• 别名: 1-(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)-N-[(5-ethylpyridin-2-yl)methyl]-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6369824
• LogD (pH = 7.4): 3.0314207
• Log P: 3.0397267
• 摩尔折射率: 99.1041 cm^3
• 极化性: 33.74761 Å^3
• 极化表面积: 33.95 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: 0
• Log P: 3.18
• LOG S: -1.85
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 6