2-[6-oxo-4-(pyrrolidin-1-yl)-1,6-dihydropyridazin-1-yl]-N-[3-(1,3-thiazol-4-yl)phenyl]acetamide

• ChemBase编号: 535621
• 分子式: C19H19N5O2S
• 平均质量: 381.45146
• 单一同位素质量: 381.12594587
• SMILES: n1(c(=O)cc(cn1)N1CCCC1)CC(=O)Nc1cc(c2ncsc2)ccc1
• Canonical SMILES: O=C(Cn1ncc(cc1=O)N1CCCC1)Nc1cccc(c1)c1cscn1
• InChI: InChI=1S/C19H19N5O2S/c25-18(22-15-5-3-4-14(8-15)17-12-27-13-20-17)11-24-19(26)9-16(10-21-24)23-6-1-2-7-23/h3-5,8-10,12-13H,1-2,6-7,11H2,(H,22,25)
• InChIKey: PBWWTKAIWPRQPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[6-oxo-4-(pyrrolidin-1-yl)-1,6-dihydropyridazin-1-yl]-N-[3-(1,3-thiazol-4-yl)phenyl]acetamide
• IUPAC传统名: 2-[6-oxo-4-(pyrrolidin-1-yl)pyridazin-1-yl]-N-[3-(1,3-thiazol-4-yl)phenyl]acetamide
• 别名: 2-[6-oxo-4-(1-pyrrolidinyl)-1(6H)-pyridazinyl]-N-[3-(1,3-thiazol-4-yl)phenyl]acetamide

理论计算性质

JChem

• Acid pKa: 11.684858
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6122102
• LogD (pH = 7.4): 1.6122543
• Log P: 1.6122775
• 摩尔折射率: 106.4273 cm^3
• 极化性: 40.041767 Å^3
• 极化表面积: 77.9 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: 1
• Log P: 1.17
• LOG S: -2.98
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 5