2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]-N-[3-(morpholin-4-yl)propyl]acetamide

• ChemBase编号: 771951
• 分子式: C12H21N5O2S
• 平均质量: 299.39244
• 单一同位素质量: 299.14159594
• SMILES: n1c([nH]nc1C)SCC(=O)NCCCN1CCOCC1
• Canonical SMILES: O=C(CSc1[nH]nc(n1)C)NCCCN1CCOCC1
• InChI: InChI=1S/C12H21N5O2S/c1-10-14-12(16-15-10)20-9-11(18)13-3-2-4-17-5-7-19-8-6-17/h2-9H2,1H3,(H,13,18)(H,14,15,16)
• InChIKey: VTXVMWSEQPPFPZ-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]-N-[3-(morpholin-4-yl)propyl]acetamide
• IUPAC传统名: 2-[(5-methyl-2H-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(morpholin-4-yl)propyl]acetamide
• 别名: 2-[(3-methyl-1H-1,2,4-triazol-5-yl)thio]-N-(3-morpholin-4-ylpropyl)acetamide

理论计算性质

JChem

• Acid pKa: 8.329763
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.6148833
• LogD (pH = 7.4): -0.29555735
• Log P: -0.3091942
• 摩尔折射率: 80.6862 cm^3
• 极化性: 30.41397 Å^3
• 极化表面积: 83.14 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: 5
• 质子供体: 2
• Log P: 0.44
• LOG S: -1.76
• 极化表面积: 83.14 Å^2
• 可自由旋转的化学键: 7