1-ethyl-4-{[2-methyl-4-(2-methylphenyl)piperazin-1-yl]methyl}-1H-pyrrole-2-carbonitrile

• ChemBase编号: 833071
• 分子式: C20H26N4
• 平均质量: 322.44724
• 单一同位素质量: 322.21574685
• SMILES: N1(c2c(C)cccc2)CC(N(Cc2cn(c(c2)C#N)CC)CC1)C
• Canonical SMILES: N#Cc1cc(cn1CC)CN1CCN(CC1C)c1ccccc1C
• InChI: InChI=1S/C20H26N4/c1-4-22-14-18(11-19(22)12-21)15-23-9-10-24(13-17(23)3)20-8-6-5-7-16(20)2/h5-8,11,14,17H,4,9-10,13,15H2,1-3H3
• InChIKey: USLKYVMMPDHYOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-4-{[2-methyl-4-(2-methylphenyl)piperazin-1-yl]methyl}-1H-pyrrole-2-carbonitrile
• IUPAC传统名: 1-ethyl-4-{[2-methyl-4-(2-methylphenyl)piperazin-1-yl]methyl}pyrrole-2-carbonitrile
• 别名: 1-ethyl-4-{[2-methyl-4-(2-methylphenyl)-1-piperazinyl]methyl}-1H-pyrrole-2-carbonitrile

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9151618
• LogD (pH = 7.4): 3.5956821
• Log P: 4.0193443
• 摩尔折射率: 100.6125 cm^3
• 极化性: 37.837982 Å^3
• 极化表面积: 35.2 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.33
• LOG S: -3.65
• 极化表面积: 35.2 Å^2
• 可自由旋转的化学键: 4