1-(4-ethoxyphenyl)-2-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-3-carbonyl}-1H,2H,3H,4H,9H-pyrido[3,4-b]indole

• ChemBase编号: 353619
• 分子式: C26H27N5O2
• 平均质量: 441.52488
• 单一同位素质量: 441.21647513
• SMILES: c1(C(=O)N2C(c3c(c4c([nH]3)cccc4)CC2)c2ccc(cc2)OCC)n2c(nn1)CCCC2
• Canonical SMILES: CCOc1ccc(cc1)C1N(CCc2c1[nH]c1c2cccc1)C(=O)c1nnc2n1CCCC2
• InChI: InChI=1S/C26H27N5O2/c1-2-33-18-12-10-17(11-13-18)24-23-20(19-7-3-4-8-21(19)27-23)14-16-31(24)26(32)25-29-28-22-9-5-6-15-30(22)25/h3-4,7-8,10-13,24,27H,2,5-6,9,14-16H2,1H3
• InChIKey: QSOPKOQUTFNTBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-ethoxyphenyl)-2-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-3-carbonyl}-1H,2H,3H,4H,9H-pyrido[3,4-b]indole
• IUPAC传统名: 1-(4-ethoxyphenyl)-2-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-3-carbonyl}-1H,3H,4H,9H-pyrido[3,4-b]indole
• 别名: 1-(4-ethoxyphenyl)-2-(5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyridin-3-ylcarbonyl)-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 15.179999
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3546069
• LogD (pH = 7.4): 3.3546746
• Log P: 3.3546755
• 摩尔折射率: 128.7925 cm^3
• 极化性: 49.12319 Å^3
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.04
• LOG S: -6.85
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 2