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

• ChemBase编号: 324974
• 分子式: C21H24N4OS
• 平均质量: 380.50646
• 单一同位素质量: 380.16708241
• SMILES: N1(C(=O)c2c(nns2)C)C(c2c(c3c([nH]2)cccc3)CC1)C1CCCCC1
• Canonical SMILES: Cc1nnsc1C(=O)N1CCc2c(C1C1CCCCC1)[nH]c1c2cccc1
• InChI: InChI=1S/C21H24N4OS/c1-13-20(27-24-23-13)21(26)25-12-11-16-15-9-5-6-10-17(15)22-18(16)19(25)14-7-3-2-4-8-14/h5-6,9-10,14,19,22H,2-4,7-8,11-12H2,1H3
• InChIKey: SPXSUTATTQIPDO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.284279
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.0809603
• LogD (pH = 7.4): 4.0809608
• Log P: 4.0809608
• 摩尔折射率: 107.9048 cm^3
• 极化性: 41.769653 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: 4.07
• LOG S: -5.15
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 2