N-methyl-2-(3-oxo-2,3-dihydro-1,2-benzothiazol-2-yl)-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}acetamide

• ChemBase编号: 445717
• 分子式: C20H18N4O2S
• 平均质量: 378.44752
• 单一同位素质量: 378.11504684
• SMILES: n1(c(=O)c2c(s1)cccc2)CC(=O)N(Cc1ccc(n2nccc2)cc1)C
• Canonical SMILES: O=C(N(Cc1ccc(cc1)n1cccn1)C)Cn1sc2c(c1=O)cccc2
• InChI: InChI=1S/C20H18N4O2S/c1-22(13-15-7-9-16(10-8-15)23-12-4-11-21-23)19(25)14-24-20(26)17-5-2-3-6-18(17)27-24/h2-12H,13-14H2,1H3
• InChIKey: UVCBJKUEKDPYOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(3-oxo-2,3-dihydro-1,2-benzothiazol-2-yl)-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}acetamide
• IUPAC传统名: N-methyl-2-(3-oxo-1,2-benzothiazol-2-yl)-N-{[4-(pyrazol-1-yl)phenyl]methyl}acetamide
• 别名: N-methyl-2-(3-oxo-1,2-benzisothiazol-2(3H)-yl)-N-[4-(1H-pyrazol-1-yl)benzyl]acetamide

理论计算性质

JChem

• Acid pKa: 16.015165
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5102355
• LogD (pH = 7.4): 2.510292
• Log P: 2.5102928
• 摩尔折射率: 105.0797 cm^3
• 极化性: 40.71109 Å^3
• 极化表面积: 58.44 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: 3
• 质子供体: 0
• Log P: 2.48
• LOG S: -4.08
• 极化表面积: 60.13 Å^2
• 可自由旋转的化学键: 5