N-(2,1,3-benzothiadiazol-5-ylmethyl)-5-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-1H-pyrazole-3-carboxamide

• ChemBase编号: 678650
• 分子式: C17H17N7OS
• 平均质量: 367.42818
• 单一同位素质量: 367.1215292
• SMILES: n1(nc(cc1C)C)Cc1cc(n[nH]1)C(=O)NCc1cc2c(nsn2)cc1
• Canonical SMILES: Cc1nn(c(c1)C)Cc1[nH]nc(c1)C(=O)NCc1ccc2c(c1)nsn2
• InChI: InChI=1S/C17H17N7OS/c1-10-5-11(2)24(21-10)9-13-7-16(20-19-13)17(25)18-8-12-3-4-14-15(6-12)23-26-22-14/h3-7H,8-9H2,1-2H3,(H,18,25)(H,19,20)
• InChIKey: YQRJEBMMLZDGCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,1,3-benzothiadiazol-5-ylmethyl)-5-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-(2,1,3-benzothiadiazol-5-ylmethyl)-5-[(3,5-dimethylpyrazol-1-yl)methyl]-1H-pyrazole-3-carboxamide
• 别名: N-(2,1,3-benzothiadiazol-5-ylmethyl)-5-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 8.229522
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.0054874
• LogD (pH = 7.4): 1.950534
• Log P: 2.0089645
• 摩尔折射率: 111.5782 cm^3
• 极化性: 37.58647 Å^3
• 极化表面积: 101.38 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: 6
• 质子供体: 2
• Log P: 2.51
• LOG S: -5.94
• 极化表面积: 101.38 Å^2
• 可自由旋转的化学键: 5