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

• ChemBase编号: 397957
• 分子式: C19H17N5OS
• 平均质量: 363.43618
• 单一同位素质量: 363.11538119
• SMILES: c1(n(nc(c1)c1ccccc1)C)C(=O)N(Cc1cc2c(nsn2)cc1)C
• Canonical SMILES: CN(C(=O)c1cc(nn1C)c1ccccc1)Cc1ccc2c(c1)nsn2
• InChI: InChI=1S/C19H17N5OS/c1-23(12-13-8-9-15-17(10-13)22-26-21-15)19(25)18-11-16(20-24(18)2)14-6-4-3-5-7-14/h3-11H,12H2,1-2H3
• InChIKey: YLZAGIYBENWWDI-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-phenyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-(2,1,3-benzothiadiazol-5-ylmethyl)-N,2-dimethyl-5-phenylpyrazole-3-carboxamide
• 别名: N-(2,1,3-benzothiadiazol-5-ylmethyl)-N,1-dimethyl-3-phenyl-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): 3.5202632
• LogD (pH = 7.4): 3.520277
• Log P: 3.5202773
• 摩尔折射率: 113.5699 cm^3
• 极化性: 40.42819 Å^3
• 极化表面积: 63.91 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: 0
• Log P: 1.63
• LOG S: -3.24
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 4