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

• ChemBase编号: 543930
• 分子式: C19H22N6O
• 平均质量: 350.41758
• 单一同位素质量: 350.18550935
• SMILES: n1(c(n[nH]c1=O)C1CN(c2nnc(cc2)c2ccccc2)CCC1)CC
• Canonical SMILES: CCn1c(=O)[nH]nc1C1CCCN(C1)c1ccc(nn1)c1ccccc1
• InChI: InChI=1S/C19H22N6O/c1-2-25-18(22-23-19(25)26)15-9-6-12-24(13-15)17-11-10-16(20-21-17)14-7-4-3-5-8-14/h3-5,7-8,10-11,15H,2,6,9,12-13H2,1H3,(H,23,26)
• InChIKey: LANLKOZFTFUFMH-UHFFFAOYSA-N

名称和登记号

名称

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

• Acid pKa: 10.507144
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.9786997
• LogD (pH = 7.4): 2.9839845
• Log P: 2.98437
• 摩尔折射率: 101.6658 cm^3
• 极化性: 38.817448 Å^3
• 极化表面积: 73.72 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: 1
• Log P: 0.69
• LOG S: -2.34
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 4