N-methyl-2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}acetamide

• ChemBase编号: 753805
• 分子式: C17H19N5OS
• 平均质量: 341.43066
• 单一同位素质量: 341.13103125
• SMILES: c1(n(ccn1)C)SCC(=O)N(Cc1ccc(n2nccc2)cc1)C
• Canonical SMILES: CN(C(=O)CSc1nccn1C)Cc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C17H19N5OS/c1-20-11-9-18-17(20)24-13-16(23)21(2)12-14-4-6-15(7-5-14)22-10-3-8-19-22/h3-11H,12-13H2,1-2H3
• InChIKey: VOLACROWTYEXOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}acetamide
• IUPAC传统名: N-methyl-2-[(1-methylimidazol-2-yl)sulfanyl]-N-{[4-(pyrazol-1-yl)phenyl]methyl}acetamide
• 别名: N-methyl-2-[(1-methyl-1H-imidazol-2-yl)thio]-N-[4-(1H-pyrazol-1-yl)benzyl]acetamide

理论计算性质

JChem

• Acid pKa: 18.729874
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8490757
• LogD (pH = 7.4): 2.005755
• Log P: 2.0082695
• 摩尔折射率: 96.9638 cm^3
• 极化性: 37.21102 Å^3
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.02
• LOG S: -3.42
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 6