N-{[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}-N-methyl-2-(3-oxo-2,3-dihydro-1,2-benzothiazol-2-yl)acetamide

• ChemBase编号: 399870
• 分子式: C19H24N4O2S
• 平均质量: 372.48446
• 单一同位素质量: 372.16199703
• SMILES: c1(c(n(nc1C)C(C)C)C)CN(C(=O)Cn1c(=O)c2c(s1)cccc2)C
• Canonical SMILES: O=C(N(Cc1c(C)nn(c1C)C(C)C)C)Cn1sc2c(c1=O)cccc2
• InChI: InChI=1S/C19H24N4O2S/c1-12(2)23-14(4)16(13(3)20-23)10-21(5)18(24)11-22-19(25)15-8-6-7-9-17(15)26-22/h6-9,12H,10-11H2,1-5H3
• InChIKey: UGWOONUJISSXBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}-N-methyl-2-(3-oxo-2,3-dihydro-1,2-benzothiazol-2-yl)acetamide
• IUPAC传统名: N-[(1-isopropyl-3,5-dimethylpyrazol-4-yl)methyl]-N-methyl-2-(3-oxo-1,2-benzothiazol-2-yl)acetamide
• 别名: N-[(1-isopropyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-methyl-2-(3-oxo-1,2-benzisothiazol-2(3H)-yl)acetamide

理论计算性质

JChem

• Acid pKa: 16.013935
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9548342
• LogD (pH = 7.4): 1.9566259
• Log P: 1.9566488
• 摩尔折射率: 114.53 cm^3
• 极化性: 39.42456 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: 2.33
• LOG S: -3.91
• 极化表面积: 60.13 Å^2
• 可自由旋转的化学键: 5