4-{[4-(5-chloropyridin-2-yl)piperazin-1-yl]methyl}-1-ethyl-1H-pyrrole-2-carbonitrile

• ChemBase编号: 635826
• 分子式: C17H20ClN5
• 平均质量: 329.8272
• 单一同位素质量: 329.14072335
• SMILES: c1(cn(c(c1)C#N)CC)CN1CCN(c2ncc(cc2)Cl)CC1
• Canonical SMILES: N#Cc1cc(cn1CC)CN1CCN(CC1)c1ccc(cn1)Cl
• InChI: InChI=1S/C17H20ClN5/c1-2-22-13-14(9-16(22)10-19)12-21-5-7-23(8-6-21)17-4-3-15(18)11-20-17/h3-4,9,11,13H,2,5-8,12H2,1H3
• InChIKey: OQTXNCIMYLVQQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[4-(5-chloropyridin-2-yl)piperazin-1-yl]methyl}-1-ethyl-1H-pyrrole-2-carbonitrile
• IUPAC传统名: 4-{[4-(5-chloropyridin-2-yl)piperazin-1-yl]methyl}-1-ethylpyrrole-2-carbonitrile
• 别名: 4-{[4-(5-chloro-2-pyridinyl)-1-piperazinyl]methyl}-1-ethyl-1H-pyrrole-2-carbonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5525721
• LogD (pH = 7.4): 2.9228058
• Log P: 3.0701776
• 摩尔折射率: 94.1139 cm^3
• 极化性: 35.18025 Å^3
• 极化表面积: 48.09 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: 3
• 质子供体: 0
• Log P: 2.44
• LOG S: -2.95
• 极化表面积: 48.09 Å^2
• 可自由旋转的化学键: 4