{[3-(3-chlorophenyl)-1-methyl-1H-pyrazol-4-yl]methyl}(ethyl)[2-(1H-pyrazol-1-yl)ethyl]amine

• ChemBase编号: 387416
• 分子式: C18H22ClN5
• 平均质量: 343.85378
• 单一同位素质量: 343.15637341
• SMILES: c1(c(nn(c1)C)c1cc(Cl)ccc1)CN(CCn1nccc1)CC
• Canonical SMILES: CCN(Cc1cn(nc1c1cccc(c1)Cl)C)CCn1cccn1
• InChI: InChI=1S/C18H22ClN5/c1-3-23(10-11-24-9-5-8-20-24)14-16-13-22(2)21-18(16)15-6-4-7-17(19)12-15/h4-9,12-13H,3,10-11,14H2,1-2H3
• InChIKey: RMGHOFSZMZIASE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(3-chlorophenyl)-1-methyl-1H-pyrazol-4-yl]methyl}(ethyl)[2-(1H-pyrazol-1-yl)ethyl]amine
• IUPAC传统名: {[3-(3-chlorophenyl)-1-methylpyrazol-4-yl]methyl}(ethyl)[2-(pyrazol-1-yl)ethyl]amine
• 别名: N-{[3-(3-chlorophenyl)-1-methyl-1H-pyrazol-4-yl]methyl}-N-ethyl-2-(1H-pyrazol-1-yl)ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.5713192
• LogD (pH = 7.4): 2.2888992
• Log P: 3.566012
• 摩尔折射率: 120.8141 cm^3
• 极化性: 38.767673 Å^3
• 极化表面积: 38.88 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: 5
• 质子供体: 0
• Log P: 3.58
• LOG S: -3.76
• 极化表面积: 38.88 Å^2
• 可自由旋转的化学键: 6