2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]-1-[3-(1-methyl-1H-imidazole-2-carbonyl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 823085
• 分子式: C15H20N6O2S
• 平均质量: 348.4233
• 单一同位素质量: 348.13684491
• SMILES: n1c([nH]nc1C)SCC(=O)N1CC(C(=O)c2n(ccn2)C)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)C(=O)c1nccn1C)CSc1[nH]nc(n1)C
• InChI: InChI=1S/C15H20N6O2S/c1-10-17-15(19-18-10)24-9-12(22)21-6-3-4-11(8-21)13(23)14-16-5-7-20(14)2/h5,7,11H,3-4,6,8-9H2,1-2H3,(H,17,18,19)
• InChIKey: RZMZRZHASZICGD-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-[3-(1-methyl-1H-imidazole-2-carbonyl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-[(5-methyl-2H-1,2,4-triazol-3-yl)sulfanyl]-1-[3-(1-methylimidazole-2-carbonyl)piperidin-1-yl]ethanone
• 别名: (1-methyl-1H-imidazol-2-yl)(1-{[(3-methyl-1H-1,2,4-triazol-5-yl)thio]acetyl}-3-piperidinyl)methanone

理论计算性质

JChem

• Acid pKa: 8.308725
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6464833
• LogD (pH = 7.4): 0.61442995
• Log P: 0.6636713
• 摩尔折射率: 92.9976 cm^3
• 极化性: 34.611717 Å^3
• 极化表面积: 96.77 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: 5
• 质子供体: 1
• Log P: 0.19
• LOG S: -3.21
• 极化表面积: 96.77 Å^2
• 可自由旋转的化学键: 5