2-[(5-chlorothiophen-2-yl)methyl]-5-(pyrrolidin-1-yl)-2,3-dihydropyridazin-3-one

• ChemBase编号: 338841
• 分子式: C13H14ClN3OS
• 平均质量: 295.78776
• 单一同位素质量: 295.05461076
• SMILES: n1(c(=O)cc(cn1)N1CCCC1)Cc1sc(cc1)Cl
• Canonical SMILES: Clc1ccc(s1)Cn1ncc(cc1=O)N1CCCC1
• InChI: InChI=1S/C13H14ClN3OS/c14-12-4-3-11(19-12)9-17-13(18)7-10(8-15-17)16-5-1-2-6-16/h3-4,7-8H,1-2,5-6,9H2
• InChIKey: FZBLYRQNFHLQLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(5-chlorothiophen-2-yl)methyl]-5-(pyrrolidin-1-yl)-2,3-dihydropyridazin-3-one
• IUPAC传统名: 2-[(5-chlorothiophen-2-yl)methyl]-5-(pyrrolidin-1-yl)pyridazin-3-one
• 别名: 2-[(5-chloro-2-thienyl)methyl]-5-pyrrolidin-1-ylpyridazin-3(2H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.415519
• LogD (pH = 7.4): 2.415519
• Log P: 2.415519
• 摩尔折射率: 77.56 cm^3
• 极化性: 28.912 Å^3
• 极化表面积: 35.91 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: 2
• 质子供体: 0
• Log P: 2.78
• LOG S: -3.73
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 3