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

• ChemBase编号: 493050
• 分子式: C15H14N4OS
• 平均质量: 298.36286
• 单一同位素质量: 298.08883209
• SMILES: c1(C(=O)N2Cc3c([nH]c4c3cccc4)CC2)c(nns1)C
• Canonical SMILES: O=C(c1snnc1C)N1CCc2c(C1)c1ccccc1[nH]2
• InChI: InChI=1S/C15H14N4OS/c1-9-14(21-18-17-9)15(20)19-7-6-13-11(8-19)10-4-2-3-5-12(10)16-13/h2-5,16H,6-8H2,1H3
• InChIKey: GAIKLOOYTVAQOF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.514101
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6782086
• LogD (pH = 7.4): 1.6782087
• Log P: 1.6782087
• 摩尔折射率: 82.6 cm^3
• 极化性: 31.453388 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.28
• LOG S: -2.46
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 1