4-ethyl-1-methyl-3-[1-(6-phenylpyridazin-3-yl)piperidin-3-yl]-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 637912
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: n1(c(nn(c1=O)C)C1CN(c2nnc(cc2)c2ccccc2)CCC1)CC
• Canonical SMILES: CCn1c(nn(c1=O)C)C1CCCN(C1)c1ccc(nn1)c1ccccc1
• InChI: InChI=1S/C20H24N6O/c1-3-26-19(23-24(2)20(26)27)16-10-7-13-25(14-16)18-12-11-17(21-22-18)15-8-5-4-6-9-15/h4-6,8-9,11-12,16H,3,7,10,13-14H2,1-2H3
• InChIKey: UUXUNQLVYQIUJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-1-methyl-3-[1-(6-phenylpyridazin-3-yl)piperidin-3-yl]-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-ethyl-2-methyl-5-[1-(6-phenylpyridazin-3-yl)piperidin-3-yl]-1,2,4-triazol-3-one
• 别名: 4-ethyl-2-methyl-5-[1-(6-phenylpyridazin-3-yl)piperidin-3-yl]-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.2023797
• LogD (pH = 7.4): 3.2079742
• Log P: 3.208046
• 摩尔折射率: 106.5625 cm^3
• 极化性: 40.66019 Å^3
• 极化表面积: 64.93 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: 0.45
• LOG S: -2.24
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 4