2-{[2-(3-methoxyphenyl)-1,3-thiazol-5-yl]methyl}-5-(pyrrolidin-1-yl)-2,3-dihydropyridazin-3-one

• ChemBase编号: 749377
• 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)Cc1sc(nc1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1ncc(s1)Cn1ncc(cc1=O)N1CCCC1
• InChI: InChI=1S/C19H20N4O2S/c1-25-16-6-4-5-14(9-16)19-20-12-17(26-19)13-23-18(24)10-15(11-21-23)22-7-2-3-8-22/h4-6,9-12H,2-3,7-8,13H2,1H3
• InChIKey: UTETXVQQKVSLEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[2-(3-methoxyphenyl)-1,3-thiazol-5-yl]methyl}-5-(pyrrolidin-1-yl)-2,3-dihydropyridazin-3-one
• IUPAC传统名: 2-{[2-(3-methoxyphenyl)-1,3-thiazol-5-yl]methyl}-5-(pyrrolidin-1-yl)pyridazin-3-one
• 别名: 2-{[2-(3-methoxyphenyl)-1,3-thiazol-5-yl]methyl}-5-pyrrolidin-1-ylpyridazin-3(2H)-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.3907318
• LogD (pH = 7.4): 2.3909256
• Log P: 2.3909283
• 摩尔折射率: 113.2627 cm^3
• 极化性: 38.851097 Å^3
• 极化表面积: 58.03 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: 0
• Log P: 2.76
• LOG S: -4.24
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 5