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

• ChemBase编号: 390820
• 分子式: C13H20ClN5
• 平均质量: 281.7844
• 单一同位素质量: 281.14072335
• SMILES: c1(c(c(n[nH]1)C)Cl)CN(Cc1n[nH]c(c1)CCC)C
• Canonical SMILES: CCCc1[nH]nc(c1)CN(Cc1[nH]nc(c1Cl)C)C
• InChI: InChI=1S/C13H20ClN5/c1-4-5-10-6-11(17-16-10)7-19(3)8-12-13(14)9(2)15-18-12/h6H,4-5,7-8H2,1-3H3,(H,15,18)(H,16,17)
• InChIKey: DZFIPMGOYPXTGP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.657763
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.041427
• LogD (pH = 7.4): 2.149457
• Log P: 2.1510239
• 摩尔折射率: 79.6144 cm^3
• 极化性: 29.70404 Å^3
• 极化表面积: 60.6 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: 2
• Log P: 2.97
• LOG S: -2.78
• 极化表面积: 60.6 Å^2
• 可自由旋转的化学键: 6