6-(2-{1-butyl-3-[hydroxy(phenyl)methyl]-1H-1,2,4-triazol-5-yl}ethyl)-2,3-dihydropyridazin-3-one

• ChemBase编号: 789569
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: c1(nc(n(n1)CCCC)CCc1n[nH]c(=O)cc1)C(c1ccccc1)O
• Canonical SMILES: CCCCn1nc(nc1CCc1ccc(=O)[nH]n1)C(c1ccccc1)O
• InChI: InChI=1S/C19H23N5O2/c1-2-3-13-24-16(11-9-15-10-12-17(25)22-21-15)20-19(23-24)18(26)14-7-5-4-6-8-14/h4-8,10,12,18,26H,2-3,9,11,13H2,1H3,(H,22,25)
• InChIKey: RGYSBMMHZARGGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2-{1-butyl-3-[hydroxy(phenyl)methyl]-1H-1,2,4-triazol-5-yl}ethyl)-2,3-dihydropyridazin-3-one
• IUPAC传统名: 6-(2-{2-butyl-5-[hydroxy(phenyl)methyl]-1,2,4-triazol-3-yl}ethyl)-2H-pyridazin-3-one
• 别名: 6-(2-{1-butyl-3-[hydroxy(phenyl)methyl]-1H-1,2,4-triazol-5-yl}ethyl)pyridazin-3(2H)-one

理论计算性质

JChem

• Acid pKa: 10.504708
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.5549445
• LogD (pH = 7.4): 2.5546892
• Log P: 2.555002
• 摩尔折射率: 111.8213 cm^3
• 极化性: 37.531963 Å^3
• 极化表面积: 92.4 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.72
• LOG S: -3.25
• 极化表面积: 96.69 Å^2
• 可自由旋转的化学键: 8