4-[1-(2-methylpropyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]-1,2,3-thiadiazole

• ChemBase编号: 540522
• 分子式: C18H20N4OS
• 平均质量: 340.4426
• 单一同位素质量: 340.13578228
• SMILES: c12c(c3c([nH]2)cccc3)CCN(C1CC(C)C)C(=O)c1nnsc1
• Canonical SMILES: CC(CC1N(CCc2c1[nH]c1c2cccc1)C(=O)c1csnn1)C
• InChI: InChI=1S/C18H20N4OS/c1-11(2)9-16-17-13(12-5-3-4-6-14(12)19-17)7-8-22(16)18(23)15-10-24-21-20-15/h3-6,10-11,16,19H,7-9H2,1-2H3
• InChIKey: JHHMMNLBTNOCIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(2-methylpropyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]-1,2,3-thiadiazole
• IUPAC传统名: 4-[1-(2-methylpropyl)-1H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]-1,2,3-thiadiazole
• 别名: 1-isobutyl-2-(1,2,3-thiadiazol-4-ylcarbonyl)-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 15.290472
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.699636
• LogD (pH = 7.4): 3.6996362
• Log P: 3.6996362
• 摩尔折射率: 95.8344 cm^3
• 极化性: 37.05317 Å^3
• 极化表面积: 61.88 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: 1
• Log P: 3.0
• LOG S: -4.81
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 2