N-(2,1,3-benzothiadiazol-5-ylmethyl)-N,1-dimethyl-3-propyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 318896
• 分子式: C16H19N5OS
• 平均质量: 329.41996
• 单一同位素质量: 329.13103125
• SMILES: c1(n(nc(c1)CCC)C)C(=O)N(Cc1cc2c(nsn2)cc1)C
• Canonical SMILES: CCCc1nn(c(c1)C(=O)N(Cc1ccc2c(c1)nsn2)C)C
• InChI: InChI=1S/C16H19N5OS/c1-4-5-12-9-15(21(3)17-12)16(22)20(2)10-11-6-7-13-14(8-11)19-23-18-13/h6-9H,4-5,10H2,1-3H3
• InChIKey: NMJQIMXDBLMOIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,1,3-benzothiadiazol-5-ylmethyl)-N,1-dimethyl-3-propyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-(2,1,3-benzothiadiazol-5-ylmethyl)-N,2-dimethyl-5-propylpyrazole-3-carboxamide
• 别名: N-(2,1,3-benzothiadiazol-5-ylmethyl)-N,1-dimethyl-3-propyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.763587
• LogD (pH = 7.4): 2.7636752
• Log P: 2.7636762
• 摩尔折射率: 102.6251 cm^3
• 极化性: 34.924107 Å^3
• 极化表面积: 63.91 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: 4
• 质子供体: 0
• Log P: 1.24
• LOG S: -2.66
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 5