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

• ChemBase编号: 663046
• 分子式: C18H21N5O3
• 平均质量: 355.39104
• 单一同位素质量: 355.16443956
• SMILES: c1(nc(n(n1)CCO)Cn1nc(c(cc1=O)C)C)C(c1ccccc1)O
• Canonical SMILES: OCCn1nc(nc1Cn1nc(C)c(cc1=O)C)C(c1ccccc1)O
• InChI: InChI=1S/C18H21N5O3/c1-12-10-16(25)23(20-13(12)2)11-15-19-18(21-22(15)8-9-24)17(26)14-6-4-3-5-7-14/h3-7,10,17,24,26H,8-9,11H2,1-2H3
• InChIKey: IBFFJCYXWOHGOE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.37575
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.9130152
• LogD (pH = 7.4): 0.91303873
• Log P: 0.9130437
• 摩尔折射率: 108.6851 cm^3
• 极化性: 36.415333 Å^3
• 极化表面积: 103.84 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: 6
• 质子供体: 2
• Log P: -0.32
• LOG S: -2.83
• 极化表面积: 106.06 Å^2
• 可自由旋转的化学键: 6