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

• ChemBase编号: 442025
• 分子式: C13H18N6O
• 平均质量: 274.32162
• 单一同位素质量: 274.15420923
• SMILES: c1c(=O)n(ncc1N1CCCC1)CCn1c(nnc1)C
• Canonical SMILES: O=c1cc(cnn1CCn1cnnc1C)N1CCCC1
• InChI: InChI=1S/C13H18N6O/c1-11-16-14-10-18(11)6-7-19-13(20)8-12(9-15-19)17-4-2-3-5-17/h8-10H,2-7H2,1H3
• InChIKey: KNRXZWJMOCDGDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(3-methyl-4H-1,2,4-triazol-4-yl)ethyl]-5-(pyrrolidin-1-yl)-2,3-dihydropyridazin-3-one
• IUPAC传统名: 2-[2-(3-methyl-1,2,4-triazol-4-yl)ethyl]-5-(pyrrolidin-1-yl)pyridazin-3-one
• 别名: 2-[2-(3-methyl-4H-1,2,4-triazol-4-yl)ethyl]-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): -0.9234869
• LogD (pH = 7.4): -0.92235065
• Log P: -0.92233616
• 摩尔折射率: 78.6902 cm^3
• 极化性: 27.859388 Å^3
• 极化表面积: 66.62 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.72
• LOG S: -1.9
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 4