2-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-5-(pyrrolidin-1-yl)-2,3-dihydropyridazin-3-one

• ChemBase编号: 863650
• 分子式: C12H15N5O2
• 平均质量: 261.2798
• 单一同位素质量: 261.12257475
• SMILES: n1(c(=O)cc(cn1)N1CCCC1)Cc1nonc1C
• Canonical SMILES: Cc1nonc1Cn1ncc(cc1=O)N1CCCC1
• InChI: InChI=1S/C12H15N5O2/c1-9-11(15-19-14-9)8-17-12(18)6-10(7-13-17)16-4-2-3-5-16/h6-7H,2-5,8H2,1H3
• InChIKey: KQCYRTLQEFZFCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-5-(pyrrolidin-1-yl)-2,3-dihydropyridazin-3-one
• IUPAC传统名: 2-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-5-(pyrrolidin-1-yl)pyridazin-3-one
• 别名: 2-[(4-methyl-1,2,5-oxadiazol-3-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): -0.4657159
• LogD (pH = 7.4): -0.46571568
• Log P: -0.46571568
• 摩尔折射率: 71.1453 cm^3
• 极化性: 25.245472 Å^3
• 极化表面积: 74.83 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: 5
• 质子供体: 0
• Log P: -0.44
• LOG S: -2.04
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 3