9-methyl-N-(2-{4-methyl-5-[(oxolan-2-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl}ethyl)-9H-carbazole-3-carboxamide

• ChemBase编号: 377811
• 分子式: C24H27N5O2S
• 平均质量: 449.56848
• 单一同位素质量: 449.18854613
• SMILES: n1(c(nnc1CCNC(=O)c1cc2c(n(c3c2cccc3)C)cc1)SCC1OCCC1)C
• Canonical SMILES: O=C(c1ccc2c(c1)c1ccccc1n2C)NCCc1nnc(n1C)SCC1CCCO1
• InChI: InChI=1S/C24H27N5O2S/c1-28-20-8-4-3-7-18(20)19-14-16(9-10-21(19)28)23(30)25-12-11-22-26-27-24(29(22)2)32-15-17-6-5-13-31-17/h3-4,7-10,14,17H,5-6,11-13,15H2,1-2H3,(H,25,30)
• InChIKey: XWZXICURTVVLPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-methyl-N-(2-{4-methyl-5-[(oxolan-2-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl}ethyl)-9H-carbazole-3-carboxamide
• IUPAC传统名: 9-methyl-N-(2-{4-methyl-5-[(oxolan-2-ylmethyl)sulfanyl]-1,2,4-triazol-3-yl}ethyl)carbazole-3-carboxamide
• 别名: 9-methyl-N-(2-{4-methyl-5-[(tetrahydro-2-furanylmethyl)thio]-4H-1,2,4-triazol-3-yl}ethyl)-9H-carbazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.012122
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0395997
• LogD (pH = 7.4): 3.0396547
• Log P: 3.0396554
• 摩尔折射率: 129.7408 cm^3
• 极化性: 50.84836 Å^3
• 极化表面积: 73.97 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.17
• LOG S: -7.82
• 极化表面积: 73.97 Å^2
• 可自由旋转的化学键: 7