2-[(3-amino-1H-1,2,4-triazol-5-yl)sulfanyl]-1-(3-propylmorpholin-4-yl)ethan-1-one

• ChemBase编号: 819417
• 分子式: C11H19N5O2S
• 平均质量: 285.36586
• 单一同位素质量: 285.12594587
• SMILES: n1c(n[nH]c1SCC(=O)N1C(COCC1)CCC)N
• Canonical SMILES: CCCC1COCCN1C(=O)CSc1[nH]nc(n1)N
• InChI: InChI=1S/C11H19N5O2S/c1-2-3-8-6-18-5-4-16(8)9(17)7-19-11-13-10(12)14-15-11/h8H,2-7H2,1H3,(H3,12,13,14,15)
• InChIKey: XBTVZOGXIOWGIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-amino-1H-1,2,4-triazol-5-yl)sulfanyl]-1-(3-propylmorpholin-4-yl)ethan-1-one
• IUPAC传统名: 2-[(5-amino-2H-1,2,4-triazol-3-yl)sulfanyl]-1-(3-propylmorpholin-4-yl)ethanone
• 别名: 5-{[2-oxo-2-(3-propylmorpholin-4-yl)ethyl]thio}-1H-1,2,4-triazol-3-amine

理论计算性质

JChem

• Acid pKa: 11.448832
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.72543097
• LogD (pH = 7.4): 0.7254237
• Log P: 0.72546196
• 摩尔折射率: 76.2642 cm^3
• 极化性: 28.284586 Å^3
• 极化表面积: 97.13 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.19
• LOG S: -2.3
• 极化表面积: 97.13 Å^2
• 可自由旋转的化学键: 5