dimethyl(2-{[(3-methyl-1H-pyrazol-5-yl)methyl][(2-methylphenyl)methyl]amino}ethyl)amine

• ChemBase编号: 643067
• 分子式: C17H26N4
• 平均质量: 286.41514
• 单一同位素质量: 286.21574685
• SMILES: c1([nH]nc(c1)C)CN(Cc1c(C)cccc1)CCN(C)C
• Canonical SMILES: CN(CCN(Cc1ccccc1C)Cc1[nH]nc(c1)C)C
• InChI: InChI=1S/C17H26N4/c1-14-7-5-6-8-16(14)12-21(10-9-20(3)4)13-17-11-15(2)18-19-17/h5-8,11H,9-10,12-13H2,1-4H3,(H,18,19)
• InChIKey: FZPVLQHXQFJRTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl(2-{[(3-methyl-1H-pyrazol-5-yl)methyl][(2-methylphenyl)methyl]amino}ethyl)amine
• IUPAC传统名: dimethyl(2-{[(5-methyl-2H-pyrazol-3-yl)methyl][(2-methylphenyl)methyl]amino}ethyl)amine
• 别名: N,N-dimethyl-N'-(2-methylbenzyl)-N'-[(3-methyl-1H-pyrazol-5-yl)methyl]ethane-1,2-diamine

理论计算性质

JChem

• Acid pKa: 14.608893
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.753597
• LogD (pH = 7.4): 0.7991881
• Log P: 2.526737
• 摩尔折射率: 90.43 cm^3
• 极化性: 34.38669 Å^3
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.96
• LOG S: -2.81
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 7