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

• ChemBase编号: 674734
• 分子式: C13H17ClN4
• 平均质量: 264.75388
• 单一同位素质量: 264.11417424
• SMILES: c1(c(c(n[nH]1)C)Cl)CN(Cc1c(cncc1)C)C
• Canonical SMILES: CN(Cc1[nH]nc(c1Cl)C)Cc1ccncc1C
• InChI: InChI=1S/C13H17ClN4/c1-9-6-15-5-4-11(9)7-18(3)8-12-13(14)10(2)16-17-12/h4-6H,7-8H2,1-3H3,(H,16,17)
• InChIKey: FBQQMOSOCPPSJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(4-chloro-3-methyl-1H-pyrazol-5-yl)methyl](methyl)[(3-methylpyridin-4-yl)methyl]amine
• IUPAC传统名: [(4-chloro-5-methyl-2H-pyrazol-3-yl)methyl](methyl)[(3-methylpyridin-4-yl)methyl]amine
• 别名: 1-(4-chloro-3-methyl-1H-pyrazol-5-yl)-N-methyl-N-[(3-methylpyridin-4-yl)methyl]methanamine

理论计算性质

JChem

• Acid pKa: 13.7433405
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1384337
• LogD (pH = 7.4): 1.8697747
• Log P: 1.8944646
• 摩尔折射率: 75.0588 cm^3
• 极化性: 28.305264 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.32
• LOG S: -0.81
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 4