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

• ChemBase编号: 547310
• 分子式: C15H17N5OS
• 平均质量: 315.39338
• 单一同位素质量: 315.11538119
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)NCc1cc2c(nsn2)cc1
• Canonical SMILES: O=C(c1cc(nn1C)C(C)C)NCc1ccc2c(c1)nsn2
• InChI: InChI=1S/C15H17N5OS/c1-9(2)12-7-14(20(3)17-12)15(21)16-8-10-4-5-11-13(6-10)19-22-18-11/h4-7,9H,8H2,1-3H3,(H,16,21)
• InChIKey: ISMPEMLICWLUOP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.36545
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6383414
• LogD (pH = 7.4): 2.6384168
• Log P: 2.6384177
• 摩尔折射率: 97.7019 cm^3
• 极化性: 33.08573 Å^3
• 极化表面积: 72.7 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: 1
• Log P: 1.8
• LOG S: -3.04
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 4