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

• ChemBase编号: 675510
• 分子式: C15H17N5OS
• 平均质量: 315.39338
• 单一同位素质量: 315.11538119
• SMILES: c1(C(=O)N(Cc2cc3c(nsn3)cc2)C)n(ncc1)CCC
• Canonical SMILES: CCCn1nccc1C(=O)N(Cc1ccc2c(c1)nsn2)C
• InChI: InChI=1S/C15H17N5OS/c1-3-8-20-14(6-7-16-20)15(21)19(2)10-11-4-5-12-13(9-11)18-22-17-12/h4-7,9H,3,8,10H2,1-2H3
• InChIKey: WSQYAKRHPHXTNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,1,3-benzothiadiazol-5-ylmethyl)-N-methyl-1-propyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-(2,1,3-benzothiadiazol-5-ylmethyl)-N-methyl-2-propylpyrazole-3-carboxamide
• 别名: N-(2,1,3-benzothiadiazol-5-ylmethyl)-N-methyl-1-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): 2.366518
• LogD (pH = 7.4): 2.3665318
• Log P: 2.3665318
• 摩尔折射率: 98.0783 cm^3
• 极化性: 33.16504 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: 0.78
• LOG S: -2.17
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 5