N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-N-methyl-2-(3-oxo-2,3-dihydro-1,2-benzothiazol-2-yl)acetamide

• ChemBase编号: 332520
• 分子式: C16H18N4O2S
• 平均质量: 330.40472
• 单一同位素质量: 330.11504684
• SMILES: n1(c(=O)c2c(s1)cccc2)CC(=O)N(Cc1n(nc(c1)C)C)C
• Canonical SMILES: Cc1nn(c(c1)CN(C(=O)Cn1sc2c(c1=O)cccc2)C)C
• InChI: InChI=1S/C16H18N4O2S/c1-11-8-12(19(3)17-11)9-18(2)15(21)10-20-16(22)13-6-4-5-7-14(13)23-20/h4-8H,9-10H2,1-3H3
• InChIKey: WRUPQOVEDOTVCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-N-methyl-2-(3-oxo-2,3-dihydro-1,2-benzothiazol-2-yl)acetamide
• IUPAC传统名: N-[(2,5-dimethylpyrazol-3-yl)methyl]-N-methyl-2-(3-oxo-1,2-benzothiazol-2-yl)acetamide
• 别名: N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-N-methyl-2-(3-oxo-1,2-benzisothiazol-2(3H)-yl)acetamide

理论计算性质

JChem

• Acid pKa: 16.001835
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.9028593
• LogD (pH = 7.4): 0.9036949
• Log P: 0.9037056
• 摩尔折射率: 100.0904 cm^3
• 极化性: 33.99309 Å^3
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.99
• LOG S: -2.46
• 极化表面积: 60.13 Å^2
• 可自由旋转的化学键: 4