2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[1-(2-methylphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]ethan-1-one

• ChemBase编号: 475866
• 分子式: C23H22N4OS2
• 平均质量: 434.57698
• 单一同位素质量: 434.12350334
• SMILES: c12C(N(C(=O)CSc3sc(nn3)C)CCc1c1c([nH]2)cccc1)c1c(C)cccc1
• Canonical SMILES: Cc1nnc(s1)SCC(=O)N1CCc2c(C1c1ccccc1C)[nH]c1c2cccc1
• InChI: InChI=1S/C23H22N4OS2/c1-14-7-3-4-8-16(14)22-21-18(17-9-5-6-10-19(17)24-21)11-12-27(22)20(28)13-29-23-26-25-15(2)30-23/h3-10,22,24H,11-13H2,1-2H3
• InChIKey: REZFTNZVLLAGGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[1-(2-methylphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]ethan-1-one
• IUPAC传统名: 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[1-(2-methylphenyl)-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]ethanone
• 别名: 1-(2-methylphenyl)-2-{[(5-methyl-1,3,4-thiadiazol-2-yl)thio]acetyl}-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 15.17992
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.0716667
• LogD (pH = 7.4): 4.071669
• Log P: 4.071669
• 摩尔折射率: 124.1201 cm^3
• 极化性: 47.915363 Å^3
• 极化表面积: 61.88 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: 3
• 质子供体: 1
• Log P: 3.14
• LOG S: -7.04
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4