1-[1-(4-ethylphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethan-1-one

• ChemBase编号: 616700
• 分子式: C24H25N5OS
• 平均质量: 431.5532
• 单一同位素质量: 431.17798145
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1ccc(cc1)CC)C(=O)CSc1n(cnn1)C
• Canonical SMILES: CCc1ccc(cc1)C1N(CCc2c1[nH]c1c2cccc1)C(=O)CSc1nncn1C
• InChI: InChI=1S/C24H25N5OS/c1-3-16-8-10-17(11-9-16)23-22-19(18-6-4-5-7-20(18)26-22)12-13-29(23)21(30)14-31-24-27-25-15-28(24)2/h4-11,15,23,26H,3,12-14H2,1-2H3
• InChIKey: XZNJGMOCGGMROS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(4-ethylphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethan-1-one
• IUPAC传统名: 1-[1-(4-ethylphenyl)-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
• 别名: 1-(4-ethylphenyl)-2-{[(4-methyl-4H-1,2,4-triazol-3-yl)thio]acetyl}-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 15.180137
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.7627573
• LogD (pH = 7.4): 3.7628796
• Log P: 3.7628813
• 摩尔折射率: 127.0169 cm^3
• 极化性: 48.783123 Å^3
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.73
• LOG S: -6.82
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 4