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

• ChemBase编号: 761978
• 分子式: C18H22N6O
• 平均质量: 338.40688
• 单一同位素质量: 338.18550935
• SMILES: n1(c(n[nH]c1=O)C1CN(Cc2cn(nc2)C)CCC1)c1ccccc1
• Canonical SMILES: Cn1ncc(c1)CN1CCCC(C1)c1n[nH]c(=O)n1c1ccccc1
• InChI: InChI=1S/C18H22N6O/c1-22-11-14(10-19-22)12-23-9-5-6-15(13-23)17-20-21-18(25)24(17)16-7-3-2-4-8-16/h2-4,7-8,10-11,15H,5-6,9,12-13H2,1H3,(H,21,25)
• InChIKey: MDBYQGHDXXDNLO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.638918
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.24118148
• LogD (pH = 7.4): 1.8200482
• Log P: 2.1166425
• 摩尔折射率: 106.9282 cm^3
• 极化性: 36.34842 Å^3
• 极化表面积: 65.76 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: 0.05
• LOG S: -3.02
• 极化表面积: 71.74 Å^2
• 可自由旋转的化学键: 4