benzyl 2-[6-oxo-4-(pyrrolidin-1-yl)-1,6-dihydropyridazin-1-yl]acetate

• ChemBase编号: 471844
• 分子式: C17H19N3O3
• 平均质量: 313.35106
• 单一同位素质量: 313.14264148
• SMILES: n1(c(=O)cc(cn1)N1CCCC1)CC(=O)OCc1ccccc1
• Canonical SMILES: O=C(Cn1ncc(cc1=O)N1CCCC1)OCc1ccccc1
• InChI: InChI=1S/C17H19N3O3/c21-16-10-15(19-8-4-5-9-19)11-18-20(16)12-17(22)23-13-14-6-2-1-3-7-14/h1-3,6-7,10-11H,4-5,8-9,12-13H2
• InChIKey: HIIWNMAPIYINBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: benzyl 2-[6-oxo-4-(pyrrolidin-1-yl)-1,6-dihydropyridazin-1-yl]acetate
• IUPAC传统名: benzyl 2-[6-oxo-4-(pyrrolidin-1-yl)pyridazin-1-yl]acetate
• 别名: benzyl [6-oxo-4-(1-pyrrolidinyl)-1(6H)-pyridazinyl]acetate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3564742
• LogD (pH = 7.4): 1.3564744
• Log P: 1.3564744
• 摩尔折射率: 87.5591 cm^3
• 极化性: 32.735706 Å^3
• 极化表面积: 62.21 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.34
• LOG S: -2.63
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 6