N-{2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]ethyl}-2-(morpholin-4-yl)-2-(pyridin-3-yl)acetamide

• ChemBase编号: 568416
• 分子式: C16H22N6O2S
• 平均质量: 362.44988
• 单一同位素质量: 362.15249497
• SMILES: n1c([nH]nc1C)SCCNC(=O)C(N1CCOCC1)c1cnccc1
• Canonical SMILES: O=C(C(c1cccnc1)N1CCOCC1)NCCSc1[nH]nc(n1)C
• InChI: InChI=1S/C16H22N6O2S/c1-12-19-16(21-20-12)25-10-5-18-15(23)14(13-3-2-4-17-11-13)22-6-8-24-9-7-22/h2-4,11,14H,5-10H2,1H3,(H,18,23)(H,19,20,21)
• InChIKey: AGSPSNFKMAGRFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]ethyl}-2-(morpholin-4-yl)-2-(pyridin-3-yl)acetamide
• IUPAC传统名: N-{2-[(5-methyl-2H-1,2,4-triazol-3-yl)sulfanyl]ethyl}-2-(morpholin-4-yl)-2-(pyridin-3-yl)acetamide
• 别名: N-{2-[(3-methyl-1H-1,2,4-triazol-5-yl)thio]ethyl}-2-(4-morpholinyl)-2-(3-pyridinyl)acetamide

理论计算性质

JChem

• Acid pKa: 8.35766
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.5193037
• LogD (pH = 7.4): 0.5323718
• Log P: 0.5772193
• 摩尔折射率: 98.0774 cm^3
• 极化性: 37.245434 Å^3
• 极化表面积: 96.03 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: 6
• 质子供体: 2
• Log P: -0.12
• LOG S: -1.75
• 极化表面积: 96.03 Å^2
• 可自由旋转的化学键: 7