1-methyl-5-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-1H-pyrrole-3-carbonitrile

• ChemBase编号: 416588
• 分子式: C16H15N3O
• 平均质量: 265.3098
• 单一同位素质量: 265.12151212
• SMILES: c1(C(=O)N2Cc3c(CC2)cccc3)n(cc(c1)C#N)C
• Canonical SMILES: N#Cc1cn(c(c1)C(=O)N1CCc2c(C1)cccc2)C
• InChI: InChI=1S/C16H15N3O/c1-18-10-12(9-17)8-15(18)16(20)19-7-6-13-4-2-3-5-14(13)11-19/h2-5,8,10H,6-7,11H2,1H3
• InChIKey: SAYQBBDTNUZVCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-5-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-1H-pyrrole-3-carbonitrile
• IUPAC传统名: 5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-methylpyrrole-3-carbonitrile
• 别名: 5-(3,4-dihydroisoquinolin-2(1H)-ylcarbonyl)-1-methyl-1H-pyrrole-3-carbonitrile

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.1152573
• LogD (pH = 7.4): 2.1152573
• Log P: 2.1152573
• 摩尔折射率: 78.1066 cm^3
• 极化性: 28.849438 Å^3
• 极化表面积: 49.03 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 0.57
• LOG S: -1.89
• 极化表面积: 49.03 Å^2
• 可自由旋转的化学键: 1