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

• ChemBase编号: 626356
• 分子式: C17H20N4
• 平均质量: 280.3675
• 单一同位素质量: 280.16879666
• SMILES: c1(cn(c(c1)C#N)CC)CN1C(c2ncccc2)CCC1
• Canonical SMILES: N#Cc1cc(cn1CC)CN1CCCC1c1ccccn1
• InChI: InChI=1S/C17H20N4/c1-2-20-12-14(10-15(20)11-18)13-21-9-5-7-17(21)16-6-3-4-8-19-16/h3-4,6,8,10,12,17H,2,5,7,9,13H2,1H3
• InChIKey: YJZVSNDDXNBXTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-4-{[2-(pyridin-2-yl)pyrrolidin-1-yl]methyl}-1H-pyrrole-2-carbonitrile
• IUPAC传统名: 1-ethyl-4-{[2-(pyridin-2-yl)pyrrolidin-1-yl]methyl}pyrrole-2-carbonitrile
• 别名: 1-ethyl-4-{[2-(2-pyridinyl)-1-pyrrolidinyl]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): 0.8222554
• LogD (pH = 7.4): 2.331011
• Log P: 2.5571344
• 摩尔折射率: 83.8237 cm^3
• 极化性: 32.176403 Å^3
• 极化表面积: 44.85 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: 1.21
• LOG S: -0.23
• 极化表面积: 44.85 Å^2
• 可自由旋转的化学键: 4