2-[(3-ethyl-1H-1,2,4-triazol-5-yl)sulfanyl]-N-[2-(4,5,6,7-tetrahydro-2H-indazol-3-yl)ethyl]acetamide

• ChemBase编号: 517741
• 分子式: C15H22N6OS
• 平均质量: 334.43978
• 单一同位素质量: 334.15758035
• SMILES: n1c([nH]nc1CC)SCC(=O)NCCc1c2c(n[nH]1)CCCC2
• Canonical SMILES: CCc1n[nH]c(n1)SCC(=O)NCCc1[nH]nc2c1CCCC2
• InChI: InChI=1S/C15H22N6OS/c1-2-13-17-15(21-20-13)23-9-14(22)16-8-7-12-10-5-3-4-6-11(10)18-19-12/h2-9H2,1H3,(H,16,22)(H,18,19)(H,17,20,21)
• InChIKey: GHWWLEXZVRHBIA-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]-N-[2-(4,5,6,7-tetrahydro-2H-indazol-3-yl)ethyl]acetamide
• IUPAC传统名: 2-[(5-ethyl-2H-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(4,5,6,7-tetrahydro-2H-indazol-3-yl)ethyl]acetamide
• 别名: 2-[(3-ethyl-1H-1,2,4-triazol-5-yl)thio]-N-[2-(4,5,6,7-tetrahydro-2H-indazol-3-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 8.246379
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.0469344
• LogD (pH = 7.4): 1.9924744
• Log P: 2.0485818
• 摩尔折射率: 93.4554 cm^3
• 极化性: 34.42136 Å^3
• 极化表面积: 99.35 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: 4
• 质子供体: 3
• Log P: 1.31
• LOG S: -2.76
• 极化表面积: 99.35 Å^2
• 可自由旋转的化学键: 7