N-(2,1,3-benzothiadiazol-5-ylmethyl)-N-methyl-2-[6-oxo-4-(pyrrolidin-1-yl)-1,6-dihydropyridazin-1-yl]acetamide

• ChemBase编号: 728538
• 分子式: C18H20N6O2S
• 平均质量: 384.4554
• 单一同位素质量: 384.13684491
• SMILES: n1(c(=O)cc(cn1)N1CCCC1)CC(=O)N(Cc1cc2c(nsn2)cc1)C
• Canonical SMILES: O=C(N(Cc1ccc2c(c1)nsn2)C)Cn1ncc(cc1=O)N1CCCC1
• InChI: InChI=1S/C18H20N6O2S/c1-22(11-13-4-5-15-16(8-13)21-27-20-15)18(26)12-24-17(25)9-14(10-19-24)23-6-2-3-7-23/h4-5,8-10H,2-3,6-7,11-12H2,1H3
• InChIKey: MQUPSZIBELKMSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,1,3-benzothiadiazol-5-ylmethyl)-N-methyl-2-[6-oxo-4-(pyrrolidin-1-yl)-1,6-dihydropyridazin-1-yl]acetamide
• IUPAC传统名: N-(2,1,3-benzothiadiazol-5-ylmethyl)-N-methyl-2-[6-oxo-4-(pyrrolidin-1-yl)pyridazin-1-yl]acetamide
• 别名: N-(2,1,3-benzothiadiazol-5-ylmethyl)-N-methyl-2-(6-oxo-4-pyrrolidin-1-ylpyridazin-1(6H)-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.603021
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.99461865
• LogD (pH = 7.4): 0.9946189
• Log P: 0.9946189
• 摩尔折射率: 104.888 cm^3
• 极化性: 39.498035 Å^3
• 极化表面积: 82.0 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: 5
• 质子供体: 0
• Log P: 0.61
• LOG S: -2.52
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 5