(2-{[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl][(2-methylphenyl)methyl]amino}ethyl)dimethylamine

• ChemBase编号: 478287
• 分子式: C19H29ClN4
• 平均质量: 348.91336
• 单一同位素质量: 348.20807463
• SMILES: c1(c(n(nc1CC)C)Cl)CN(Cc1c(C)cccc1)CCN(C)C
• Canonical SMILES: CCc1nn(c(c1CN(Cc1ccccc1C)CCN(C)C)Cl)C
• InChI: InChI=1S/C19H29ClN4/c1-6-18-17(19(20)23(5)21-18)14-24(12-11-22(3)4)13-16-10-8-7-9-15(16)2/h7-10H,6,11-14H2,1-5H3
• InChIKey: CREAPJFEGDFRKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-{[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl][(2-methylphenyl)methyl]amino}ethyl)dimethylamine
• IUPAC传统名: (2-{[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl][(2-methylphenyl)methyl]amino}ethyl)dimethylamine
• 别名: N-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]-N',N'-dimethyl-N-(2-methylbenzyl)ethane-1,2-diamine

理论计算性质

JChem

• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.48878035
• LogD (pH = 7.4): 2.0327942
• Log P: 3.750003
• 摩尔折射率: 115.2013 cm^3
• 极化性: 39.863426 Å^3
• 极化表面积: 24.3 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 8
• 质子受体: 3
• 质子供体: 0
• Log P: 4.39
• LOG S: -4.48
• 极化表面积: 24.3 Å^2