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

• ChemBase编号: 823956
• 分子式: C18H22N4O2S
• 平均质量: 358.45788
• 单一同位素质量: 358.14634696
• SMILES: n1(c(=O)c2c(s1)cccc2)CC(=O)N(CCCn1nc(cc1C)C)C
• Canonical SMILES: Cc1nn(c(c1)C)CCCN(C(=O)Cn1sc2c(c1=O)cccc2)C
• InChI: InChI=1S/C18H22N4O2S/c1-13-11-14(2)21(19-13)10-6-9-20(3)17(23)12-22-18(24)15-7-4-5-8-16(15)25-22/h4-5,7-8,11H,6,9-10,12H2,1-3H3
• InChIKey: BJOYBBXAIVCPDD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.060942
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3174142
• LogD (pH = 7.4): 1.3204347
• Log P: 1.3204733
• 摩尔折射率: 109.7044 cm^3
• 极化性: 37.669724 Å^3
• 极化表面积: 58.44 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: 2.11
• LOG S: -3.62
• 极化表面积: 60.13 Å^2
• 可自由旋转的化学键: 6