1-ethyl-4-[(4-hydroxy-1,2,3,4-tetrahydroisoquinolin-2-yl)methyl]-1H-pyrrole-2-carbonitrile

• ChemBase编号: 727326
• 分子式: C17H19N3O
• 平均质量: 281.35226
• 单一同位素质量: 281.15281224
• SMILES: c1(cn(c(c1)C#N)CC)CN1Cc2c(C(C1)O)cccc2
• Canonical SMILES: N#Cc1cc(cn1CC)CN1CC(O)c2c(C1)cccc2
• InChI: InChI=1S/C17H19N3O/c1-2-20-10-13(7-15(20)8-18)9-19-11-14-5-3-4-6-16(14)17(21)12-19/h3-7,10,17,21H,2,9,11-12H2,1H3
• InChIKey: NMRLDIOXTHXFFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-4-[(4-hydroxy-1,2,3,4-tetrahydroisoquinolin-2-yl)methyl]-1H-pyrrole-2-carbonitrile
• IUPAC传统名: 1-ethyl-4-[(4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]pyrrole-2-carbonitrile
• 别名: 1-ethyl-4-[(4-hydroxy-3,4-dihydroisoquinolin-2(1H)-yl)methyl]-1H-pyrrole-2-carbonitrile

理论计算性质

JChem

• Acid pKa: 14.053773
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.46548668
• LogD (pH = 7.4): 1.9721589
• Log P: 2.1964736
• 摩尔折射率: 83.7336 cm^3
• 极化性: 31.840788 Å^3
• 极化表面积: 52.19 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.38
• LOG S: -1.57
• 极化表面积: 52.19 Å^2
• 可自由旋转的化学键: 3