2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]-1-{1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}ethan-1-one

• ChemBase编号: 633432
• 分子式: C16H17N5OS
• 平均质量: 327.40408
• 单一同位素质量: 327.11538119
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2)C(=O)CSc1nc(n[nH]1)C
• Canonical SMILES: Cc1n[nH]c(n1)SCC(=O)N1CCc2c(C1)[nH]c1c2cccc1
• InChI: InChI=1S/C16H17N5OS/c1-10-17-16(20-19-10)23-9-15(22)21-7-6-12-11-4-2-3-5-13(11)18-14(12)8-21/h2-5,18H,6-9H2,1H3,(H,17,19,20)
• InChIKey: RXICADRRHNTAGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]-1-{1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}ethan-1-one
• IUPAC传统名: 2-[(5-methyl-2H-1,2,4-triazol-3-yl)sulfanyl]-1-{1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}ethanone
• 别名: 2-{[(3-methyl-1H-1,2,4-triazol-5-yl)thio]acetyl}-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 8.308697
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.106112
• LogD (pH = 7.4): 2.057751
• Log P: 2.10678
• 摩尔折射率: 92.5101 cm^3
• 极化性: 35.563007 Å^3
• 极化表面积: 77.67 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.7
• LOG S: -3.04
• 极化表面积: 77.67 Å^2
• 可自由旋转的化学键: 3