3-[1-(2-methoxyphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]-4,5,6,7-tetrahydro-2H-indazole

• ChemBase编号: 426426
• 分子式: C26H26N4O2
• 平均质量: 426.51024
• 单一同位素质量: 426.20557609
• SMILES: c1(C(=O)N2C(c3c(c4c([nH]3)cccc4)CC2)c2c(OC)cccc2)[nH]nc2c1CCCC2
• Canonical SMILES: COc1ccccc1C1N(CCc2c1[nH]c1c2cccc1)C(=O)c1[nH]nc2c1CCCC2
• InChI: InChI=1S/C26H26N4O2/c1-32-22-13-7-4-10-19(22)25-23-17(16-8-2-5-11-20(16)27-23)14-15-30(25)26(31)24-18-9-3-6-12-21(18)28-29-24/h2,4-5,7-8,10-11,13,25,27H,3,6,9,12,14-15H2,1H3,(H,28,29)
• InChIKey: UXBGOQZVPCSFAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(2-methoxyphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]-4,5,6,7-tetrahydro-2H-indazole
• IUPAC传统名: 3-[1-(2-methoxyphenyl)-1H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]-4,5,6,7-tetrahydro-2H-indazole
• 别名: 1-(2-methoxyphenyl)-2-(4,5,6,7-tetrahydro-2H-indazol-3-ylcarbonyl)-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 11.273298
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.231187
• LogD (pH = 7.4): 4.2312293
• Log P: 4.231287
• 摩尔折射率: 125.1853 cm^3
• 极化性: 48.158592 Å^3
• 极化表面积: 74.01 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: 2
• Log P: 4.4
• LOG S: -6.5
• 极化表面积: 74.01 Å^2
• 可自由旋转的化学键: 2