dimethyl(2-{[(2-methylphenyl)methyl]({[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl})amino}ethyl)amine

• ChemBase编号: 505394
• 分子式: C19H30N4
• 平均质量: 314.4683
• 单一同位素质量: 314.24704698
• SMILES: n1(ncc(c1)CN(Cc1c(C)cccc1)CCN(C)C)C(C)C
• Canonical SMILES: CN(CCN(Cc1ccccc1C)Cc1cnn(c1)C(C)C)C
• InChI: InChI=1S/C19H30N4/c1-16(2)23-14-18(12-20-23)13-22(11-10-21(4)5)15-19-9-7-6-8-17(19)3/h6-9,12,14,16H,10-11,13,15H2,1-5H3
• InChIKey: TUVMDZXWBOKFFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl(2-{[(2-methylphenyl)methyl]({[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl})amino}ethyl)amine
• IUPAC传统名: (2-{[(1-isopropylpyrazol-4-yl)methyl][(2-methylphenyl)methyl]amino}ethyl)dimethylamine
• 别名: N-[(1-isopropyl-1H-pyrazol-4-yl)methyl]-N',N'-dimethyl-N-(2-methylbenzyl)ethane-1,2-diamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.05283029
• LogD (pH = 7.4): 1.6201887
• Log P: 3.3724246
• 摩尔折射率: 110.3444 cm^3
• 极化性: 38.077457 Å^3
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.55
• LOG S: -3.52
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 8