N-(1-benzothiophen-2-ylmethyl)-2-[6-oxo-4-(pyrrolidin-1-yl)-1,6-dihydropyridazin-1-yl]acetamide

• ChemBase编号: 437773
• 分子式: C19H20N4O2S
• 平均质量: 368.4527
• 单一同位素质量: 368.1306969
• SMILES: n1(c(=O)cc(cn1)N1CCCC1)CC(=O)NCc1sc2c(c1)cccc2
• Canonical SMILES: O=C(Cn1ncc(cc1=O)N1CCCC1)NCc1cc2c(s1)cccc2
• InChI: InChI=1S/C19H20N4O2S/c24-18(20-12-16-9-14-5-1-2-6-17(14)26-16)13-23-19(25)10-15(11-21-23)22-7-3-4-8-22/h1-2,5-6,9-11H,3-4,7-8,12-13H2,(H,20,24)
• InChIKey: ZGSFDSVDKWNJDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-benzothiophen-2-ylmethyl)-2-[6-oxo-4-(pyrrolidin-1-yl)-1,6-dihydropyridazin-1-yl]acetamide
• IUPAC传统名: N-(1-benzothiophen-2-ylmethyl)-2-[6-oxo-4-(pyrrolidin-1-yl)pyridazin-1-yl]acetamide
• 别名: N-(1-benzothien-2-ylmethyl)-2-[6-oxo-4-(1-pyrrolidinyl)-1(6H)-pyridazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.204467
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6357778
• LogD (pH = 7.4): 1.635778
• Log P: 1.635778
• 摩尔折射率: 102.6331 cm^3
• 极化性: 39.33069 Å^3
• 极化表面积: 65.01 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: 3
• 质子供体: 1
• Log P: 1.36
• LOG S: -3.05
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5