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

• ChemBase编号: 848590
• 分子式: C12H11N5OS
• 平均质量: 273.31364
• 单一同位素质量: 273.068431
• SMILES: c1(C(=O)N(Cc2cc3c(nsn3)cc2)C)n[nH]cc1
• Canonical SMILES: CN(C(=O)c1n[nH]cc1)Cc1ccc2c(c1)nsn2
• InChI: InChI=1S/C12H11N5OS/c1-17(12(18)10-4-5-13-14-10)7-8-2-3-9-11(6-8)16-19-15-9/h2-6H,7H2,1H3,(H,13,14)
• InChIKey: FRQIXJKVNLDKNF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.316466
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8293661
• LogD (pH = 7.4): 1.8288525
• Log P: 1.8293747
• 摩尔折射率: 73.3402 cm^3
• 极化性: 27.736599 Å^3
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.37
• LOG S: -2.14
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 3