N-(2,1,3-benzothiadiazol-5-ylmethyl)-N,1-dimethyl-6-oxo-1,6-dihydropyridazine-3-carboxamide

• ChemBase编号: 677446
• 分子式: C14H13N5O2S
• 平均质量: 315.35032
• 单一同位素质量: 315.07899568
• SMILES: c1(nn(c(=O)cc1)C)C(=O)N(Cc1cc2c(nsn2)cc1)C
• Canonical SMILES: O=C(c1ccc(=O)n(n1)C)N(Cc1ccc2c(c1)nsn2)C
• InChI: InChI=1S/C14H13N5O2S/c1-18(14(21)11-5-6-13(20)19(2)15-11)8-9-3-4-10-12(7-9)17-22-16-10/h3-7H,8H2,1-2H3
• InChIKey: PRKGTFVVMMQDMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,1,3-benzothiadiazol-5-ylmethyl)-N,1-dimethyl-6-oxo-1,6-dihydropyridazine-3-carboxamide
• IUPAC传统名: N-(2,1,3-benzothiadiazol-5-ylmethyl)-N,1-dimethyl-6-oxopyridazine-3-carboxamide
• 别名: N-(2,1,3-benzothiadiazol-5-ylmethyl)-N,1-dimethyl-6-oxo-1,6-dihydropyridazine-3-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3948841
• LogD (pH = 7.4): 1.3948842
• Log P: 1.3948842
• 摩尔折射率: 83.8396 cm^3
• 极化性: 31.728424 Å^3
• 极化表面积: 78.76 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: 5
• 质子供体: 0
• Log P: -0.07
• LOG S: -2.75
• 极化表面积: 80.98 Å^2
• 可自由旋转的化学键: 3