9-methyl-N-{3-[4-(thiomorpholine-4-carbonyl)-1H-1,2,3-triazol-1-yl]propyl}-9H-carbazole-3-carboxamide

• ChemBase编号: 475410
• 分子式: C24H26N6O2S
• 平均质量: 462.56724
• 单一同位素质量: 462.1837951
• SMILES: c1(nnn(c1)CCCNC(=O)c1cc2c(n(c3c2cccc3)C)cc1)C(=O)N1CCSCC1
• Canonical SMILES: O=C(c1ccc2c(c1)c1ccccc1n2C)NCCCn1nnc(c1)C(=O)N1CCSCC1
• InChI: InChI=1S/C24H26N6O2S/c1-28-21-6-3-2-5-18(21)19-15-17(7-8-22(19)28)23(31)25-9-4-10-30-16-20(26-27-30)24(32)29-11-13-33-14-12-29/h2-3,5-8,15-16H,4,9-14H2,1H3,(H,25,31)
• InChIKey: DUYYOTVMELLVMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-methyl-N-{3-[4-(thiomorpholine-4-carbonyl)-1H-1,2,3-triazol-1-yl]propyl}-9H-carbazole-3-carboxamide
• IUPAC传统名: 9-methyl-N-{3-[4-(thiomorpholine-4-carbonyl)-1,2,3-triazol-1-yl]propyl}carbazole-3-carboxamide
• 别名: 9-methyl-N-{3-[4-(4-thiomorpholinylcarbonyl)-1H-1,2,3-triazol-1-yl]propyl}-9H-carbazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.017331
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.342544
• LogD (pH = 7.4): 2.3425446
• Log P: 2.3425446
• 摩尔折射率: 142.4187 cm^3
• 极化性: 51.21473 Å^3
• 极化表面积: 85.05 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.62
• LOG S: -7.3
• 极化表面积: 85.05 Å^2
• 可自由旋转的化学键: 6