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

• ChemBase编号: 477408
• 分子式: C22H26N4OS2
• 平均质量: 426.59804
• 单一同位素质量: 426.15480347
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2C1CCCCC1)C(=O)CSc1sc(nn1)C
• Canonical SMILES: Cc1nnc(s1)SCC(=O)N1CCc2c(C1C1CCCCC1)[nH]c1c2cccc1
• InChI: InChI=1S/C22H26N4OS2/c1-14-24-25-22(29-14)28-13-19(27)26-12-11-17-16-9-5-6-10-18(16)23-20(17)21(26)15-7-3-2-4-8-15/h5-6,9-10,15,21,23H,2-4,7-8,11-13H2,1H3
• InChIKey: VYVWCJLGVJLLOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-cyclohexyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethan-1-one
• IUPAC传统名: 1-{1-cyclohexyl-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone
• 别名: 1-cyclohexyl-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: 15.284367
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.9480555
• LogD (pH = 7.4): 3.9480577
• Log P: 3.948058
• 摩尔折射率: 120.2113 cm^3
• 极化性: 46.87828 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: 3.68
• LOG S: -6.9
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4