N-(2,1,3-benzothiadiazol-5-ylmethyl)-N-methyl-2-(5-methyl-3-oxo-2,3-dihydro-1H-pyrazol-4-yl)acetamide

• ChemBase编号: 718559
• 分子式: C14H15N5O2S
• 平均质量: 317.3662
• 单一同位素质量: 317.09464575
• SMILES: c1(c(=O)[nH][nH]c1C)CC(=O)N(Cc1cc2c(nsn2)cc1)C
• Canonical SMILES: O=C(N(Cc1ccc2c(c1)nsn2)C)Cc1c(C)[nH][nH]c1=O
• InChI: InChI=1S/C14H15N5O2S/c1-8-10(14(21)16-15-8)6-13(20)19(2)7-9-3-4-11-12(5-9)18-22-17-11/h3-5H,6-7H2,1-2H3,(H2,15,16,21)
• InChIKey: WVFCCKJRPFYYJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,1,3-benzothiadiazol-5-ylmethyl)-N-methyl-2-(5-methyl-3-oxo-2,3-dihydro-1H-pyrazol-4-yl)acetamide
• IUPAC传统名: N-(2,1,3-benzothiadiazol-5-ylmethyl)-N-methyl-2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetamide
• 别名: N-(2,1,3-benzothiadiazol-5-ylmethyl)-N-methyl-2-(5-methyl-3-oxo-2,3-dihydro-1H-pyrazol-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 7.9189386
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.42207885
• LogD (pH = 7.4): 0.31655115
• Log P: 0.42363232
• 摩尔折射率: 94.7948 cm^3
• 极化性: 32.13674 Å^3
• 极化表面积: 87.22 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: 4
• 质子供体: 2
• Log P: 1.37
• LOG S: -2.68
• 极化表面积: 94.74 Å^2
• 可自由旋转的化学键: 4