1-methyl-5-{1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}-1H-pyrrole-3-carbonitrile

• ChemBase编号: 649765
• 分子式: C18H16N4O
• 平均质量: 304.34584
• 单一同位素质量: 304.13241115
• SMILES: c1(C(=O)N2Cc3c(c4c([nH]3)cccc4)CC2)n(cc(c1)C#N)C
• Canonical SMILES: N#Cc1cn(c(c1)C(=O)N1CCc2c(C1)[nH]c1c2cccc1)C
• InChI: InChI=1S/C18H16N4O/c1-21-10-12(9-19)8-17(21)18(23)22-7-6-14-13-4-2-3-5-15(13)20-16(14)11-22/h2-5,8,10,20H,6-7,11H2,1H3
• InChIKey: BHUQJYOOAKOBGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-5-{1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}-1H-pyrrole-3-carbonitrile
• IUPAC传统名: 1-methyl-5-{1H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}pyrrole-3-carbonitrile
• 别名: 1-methyl-5-(1,3,4,9-tetrahydro-2H-beta-carbolin-2-ylcarbonyl)-1H-pyrrole-3-carbonitrile

理论计算性质

JChem

• Acid pKa: 15.3685055
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.1340203
• LogD (pH = 7.4): 2.1340206
• Log P: 2.1340206
• 摩尔折射率: 89.0706 cm^3
• 极化性: 34.057808 Å^3
• 极化表面积: 64.82 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: 1
• Log P: 0.49
• LOG S: -2.1
• 极化表面积: 64.82 Å^2
• 可自由旋转的化学键: 1