2-(2-{1-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)sulfonyl]piperidin-4-yl}-1H-imidazol-1-yl)acetamide

• ChemBase编号: 546352
• 分子式: C16H24N6O3S
• 平均质量: 380.46516
• 单一同位素质量: 380.16305966
• SMILES: S(=O)(=O)(c1c(n(nc1)CC)C)N1CCC(c2n(CC(=O)N)ccn2)CC1
• Canonical SMILES: CCn1ncc(c1C)S(=O)(=O)N1CCC(CC1)c1nccn1CC(=O)N
• InChI: InChI=1S/C16H24N6O3S/c1-3-22-12(2)14(10-19-22)26(24,25)21-7-4-13(5-8-21)16-18-6-9-20(16)11-15(17)23/h6,9-10,13H,3-5,7-8,11H2,1-2H3,(H2,17,23)
• InChIKey: NMZMRNMHSNSDTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{1-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)sulfonyl]piperidin-4-yl}-1H-imidazol-1-yl)acetamide
• IUPAC传统名: 2-{2-[1-(1-ethyl-5-methylpyrazol-4-ylsulfonyl)piperidin-4-yl]imidazol-1-yl}acetamide
• 别名: 2-(2-{1-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)sulfonyl]piperidin-4-yl}-1H-imidazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.129565
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4637203
• LogD (pH = 7.4): -0.84624684
• Log P: -0.8201283
• 摩尔折射率: 108.8062 cm^3
• 极化性: 37.665516 Å^3
• 极化表面积: 116.11 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: -0.31
• LOG S: -3.02
• 极化表面积: 116.11 Å^2
• 可自由旋转的化学键: 5