2-methyl-6-{2-[3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carbonyl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}pyridine

• ChemBase编号: 350815
• 分子式: C26H24N6O
• 平均质量: 436.50836
• 单一同位素质量: 436.20115942
• SMILES: c12C(N(C(=O)c3cc(n[nH]3)c3n(ccc3)C)CCc1c1c([nH]2)cccc1)c1nc(ccc1)C
• Canonical SMILES: Cc1cccc(n1)C1N(CCc2c1[nH]c1c2cccc1)C(=O)c1[nH]nc(c1)c1cccn1C
• InChI: InChI=1S/C26H24N6O/c1-16-7-5-10-20(27-16)25-24-18(17-8-3-4-9-19(17)28-24)12-14-32(25)26(33)22-15-21(29-30-22)23-11-6-13-31(23)2/h3-11,13,15,25,28H,12,14H2,1-2H3,(H,29,30)
• InChIKey: XSOMZBSGURUWAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-{2-[3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carbonyl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}pyridine
• IUPAC传统名: 2-methyl-6-{2-[5-(1-methylpyrrol-2-yl)-2H-pyrazole-3-carbonyl]-1H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}pyridine
• 别名: 1-(6-methyl-2-pyridinyl)-2-{[3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazol-5-yl]carbonyl}-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 9.331419
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.4385648
• LogD (pH = 7.4): 3.4614856
• Log P: 3.4667842
• 摩尔折射率: 127.9484 cm^3
• 极化性: 50.472813 Å^3
• 极化表面积: 82.6 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: 4
• 质子供体: 2
• Log P: 3.78
• LOG S: -7.85
• 极化表面积: 82.6 Å^2
• 可自由旋转的化学键: 3