3-{1-cyclohexyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}-1,2,5-thiadiazole

• ChemBase编号: 401852
• 分子式: C20H22N4OS
• 平均质量: 366.47988
• 单一同位素质量: 366.15143234
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C(=O)c1nsnc1)C2C1CCCCC1
• Canonical SMILES: O=C(N1CCc2c(C1C1CCCCC1)[nH]c1c2cccc1)c1nsnc1
• InChI: InChI=1S/C20H22N4OS/c25-20(17-12-21-26-23-17)24-11-10-15-14-8-4-5-9-16(14)22-18(15)19(24)13-6-2-1-3-7-13/h4-5,8-9,12-13,19,22H,1-3,6-7,10-11H2
• InChIKey: NLAVOYZBPJCXBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-cyclohexyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}-1,2,5-thiadiazole
• IUPAC传统名: 3-{1-cyclohexyl-1H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}-1,2,5-thiadiazole
• 别名: 1-cyclohexyl-2-(1,2,5-thiadiazol-3-ylcarbonyl)-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 15.284268
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.9967153
• LogD (pH = 7.4): 3.9967153
• Log P: 3.9967153
• 摩尔折射率: 103.6354 cm^3
• 极化性: 40.019974 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.75
• LOG S: -5.24
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 2