1-ethyl-4-{[methyl({[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl})amino]methyl}-1H-pyrrole-2-carbonitrile

• ChemBase编号: 710300
• 分子式: C15H21N5O
• 平均质量: 287.36014
• 单一同位素质量: 287.17461032
• SMILES: n1c(noc1C(C)C)CN(Cc1cn(c(c1)C#N)CC)C
• Canonical SMILES: CCn1cc(cc1C#N)CN(Cc1noc(n1)C(C)C)C
• InChI: InChI=1S/C15H21N5O/c1-5-20-9-12(6-13(20)7-16)8-19(4)10-14-17-15(11(2)3)21-18-14/h6,9,11H,5,8,10H2,1-4H3
• InChIKey: UVFGAVBCLIHMPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-4-{[methyl({[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl})amino]methyl}-1H-pyrrole-2-carbonitrile
• IUPAC传统名: 1-ethyl-4-({[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl](methyl)amino}methyl)pyrrole-2-carbonitrile
• 别名: 1-ethyl-4-{[[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl](methyl)amino]methyl}-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): 2.3807411
• LogD (pH = 7.4): 2.649224
• Log P: 2.6539886
• 摩尔折射率: 82.9854 cm^3
• 极化性: 30.674734 Å^3
• 极化表面积: 70.88 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.8
• LOG S: -2.09
• 极化表面积: 70.88 Å^2
• 可自由旋转的化学键: 6