2-[(3-ethyl-1H-1,2,4-triazol-5-yl)sulfanyl]-1-{1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}ethan-1-one

• ChemBase编号: 661954
• 分子式: C17H19N5OS
• 平均质量: 341.43066
• 单一同位素质量: 341.13103125
• SMILES: c12c([nH]c3c2cccc3)CCN(C1)C(=O)CSc1nc(n[nH]1)CC
• Canonical SMILES: CCc1n[nH]c(n1)SCC(=O)N1CCc2c(C1)c1ccccc1[nH]2
• InChI: InChI=1S/C17H19N5OS/c1-2-15-19-17(21-20-15)24-10-16(23)22-8-7-14-12(9-22)11-5-3-4-6-13(11)18-14/h3-6,18H,2,7-10H2,1H3,(H,19,20,21)
• InChIKey: QKXSZQYHXNVETN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-ethyl-1H-1,2,4-triazol-5-yl)sulfanyl]-1-{1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}ethan-1-one
• IUPAC传统名: 2-[(5-ethyl-2H-1,2,4-triazol-3-yl)sulfanyl]-1-{1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}ethanone
• 别名: 2-{[(3-ethyl-1H-1,2,4-triazol-5-yl)thio]acetyl}-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole

理论计算性质

JChem

• Acid pKa: 8.246328
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.5537388
• LogD (pH = 7.4): 2.4984035
• Log P: 2.5545058
• 摩尔折射率: 97.2474 cm^3
• 极化性: 37.404705 Å^3
• 极化表面积: 77.67 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.6
• LOG S: -3.91
• 极化表面积: 77.67 Å^2
• 可自由旋转的化学键: 4