N-(1-{2-[3-(1-methyl-1H-imidazole-2-carbonyl)piperidin-1-yl]-2-oxoethyl}-1H-pyrazol-4-yl)-2-(phenylsulfanyl)acetamide

• ChemBase编号: 323778
• 分子式: C23H26N6O3S
• 平均质量: 466.55594
• 单一同位素质量: 466.17870972
• SMILES: c1(C(=O)C2CN(C(=O)Cn3ncc(c3)NC(=O)CSc3ccccc3)CCC2)n(ccn1)C
• Canonical SMILES: O=C(Nc1cnn(c1)CC(=O)N1CCCC(C1)C(=O)c1nccn1C)CSc1ccccc1
• InChI: InChI=1S/C23H26N6O3S/c1-27-11-9-24-23(27)22(32)17-6-5-10-28(13-17)21(31)15-29-14-18(12-25-29)26-20(30)16-33-19-7-3-2-4-8-19/h2-4,7-9,11-12,14,17H,5-6,10,13,15-16H2,1H3,(H,26,30)
• InChIKey: BRXVKGIISGGGLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{2-[3-(1-methyl-1H-imidazole-2-carbonyl)piperidin-1-yl]-2-oxoethyl}-1H-pyrazol-4-yl)-2-(phenylsulfanyl)acetamide
• IUPAC传统名: N-(1-{2-[3-(1-methylimidazole-2-carbonyl)piperidin-1-yl]-2-oxoethyl}pyrazol-4-yl)-2-(phenylsulfanyl)acetamide
• 别名: N-[1-(2-{3-[(1-methyl-1H-imidazol-2-yl)carbonyl]-1-piperidinyl}-2-oxoethyl)-1H-pyrazol-4-yl]-2-(phenylthio)acetamide

理论计算性质

JChem

• LogD (pH = 5.5): 1.1984668
• LogD (pH = 7.4): 1.2144367
• Log P: 1.2146752
• 摩尔折射率: 139.3037 cm^3
• 极化性: 48.138622 Å^3
• 极化表面积: 102.12 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 11.537771
• 质子受体: 5
• 质子供体: 1

Provided by Chembridge

• Log P: 2.15
• LOG S: -5.03
• 极化表面积: 102.12 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 7
• 质子供体: 1