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

• ChemBase编号: 770774
• 分子式: C17H21N5OS
• 平均质量: 343.44654
• 单一同位素质量: 343.14668132
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)N(Cc1cc2c(nsn2)cc1)C
• Canonical SMILES: CC(Cc1nn(c(c1)C(=O)N(Cc1ccc2c(c1)nsn2)C)C)C
• InChI: InChI=1S/C17H21N5OS/c1-11(2)7-13-9-16(22(4)18-13)17(23)21(3)10-12-5-6-14-15(8-12)20-24-19-14/h5-6,8-9,11H,7,10H2,1-4H3
• InChIKey: SATXDQQNQWNLPU-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-(2-methylpropyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-(2,1,3-benzothiadiazol-5-ylmethyl)-N,2-dimethyl-5-(2-methylpropyl)pyrazole-3-carboxamide
• 别名: N-(2,1,3-benzothiadiazol-5-ylmethyl)-3-isobutyl-N,1-dimethyl-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): 3.0506105
• LogD (pH = 7.4): 3.0506942
• Log P: 3.0506954
• 摩尔折射率: 107.1737 cm^3
• 极化性: 36.763035 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: 1.59
• LOG S: -3.06
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 5