2-{[1-(4-ethylphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}-1,3-thiazole

• ChemBase编号: 686007
• 分子式: C23H23N3S
• 平均质量: 373.51382
• 单一同位素质量: 373.16126875
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1ccc(cc1)CC)Cc1nccs1
• Canonical SMILES: CCc1ccc(cc1)C1N(CCc2c1[nH]c1c2cccc1)Cc1nccs1
• InChI: InChI=1S/C23H23N3S/c1-2-16-7-9-17(10-8-16)23-22-19(18-5-3-4-6-20(18)25-22)11-13-26(23)15-21-24-12-14-27-21/h3-10,12,14,23,25H,2,11,13,15H2,1H3
• InChIKey: CITXXHJHXQYUHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[1-(4-ethylphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}-1,3-thiazole
• IUPAC传统名: 2-{[1-(4-ethylphenyl)-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}-1,3-thiazole
• 别名: 1-(4-ethylphenyl)-2-(1,3-thiazol-2-ylmethyl)-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 16.271519
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.9642744
• LogD (pH = 7.4): 5.1686163
• Log P: 5.171957
• 摩尔折射率: 111.9473 cm^3
• 极化性: 44.23656 Å^3
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.95
• LOG S: -5.55
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 3