3-{1-[(2-ethylpyrimidin-4-yl)methyl]piperidin-3-yl}-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 609088
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: n1(c(n[nH]c1=O)C1CN(Cc2nc(ncc2)CC)CCC1)c1ccccc1
• Canonical SMILES: CCc1nccc(n1)CN1CCCC(C1)c1n[nH]c(=O)n1c1ccccc1
• InChI: InChI=1S/C20H24N6O/c1-2-18-21-11-10-16(22-18)14-25-12-6-7-15(13-25)19-23-24-20(27)26(19)17-8-4-3-5-9-17/h3-5,8-11,15H,2,6-7,12-14H2,1H3,(H,24,27)
• InChIKey: XPVVYBGCACMSEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(2-ethylpyrimidin-4-yl)methyl]piperidin-3-yl}-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-{1-[(2-ethylpyrimidin-4-yl)methyl]piperidin-3-yl}-4-phenyl-2H-1,2,4-triazol-3-one
• 别名: 5-{1-[(2-ethylpyrimidin-4-yl)methyl]piperidin-3-yl}-4-phenyl-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 9.630895
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7220078
• LogD (pH = 7.4): 3.6611984
• Log P: 3.7096407
• 摩尔折射率: 103.4182 cm^3
• 极化性: 39.593723 Å^3
• 极化表面积: 73.72 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.36
• LOG S: -2.17
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 5