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

• ChemBase编号: 644654
• 分子式: C20H26N6O
• 平均质量: 366.46004
• 单一同位素质量: 366.21680948
• SMILES: n1(c(n[nH]c1=O)C1CCN(Cc2c(nn(c2)C)c2ccccc2)CC1)CC
• Canonical SMILES: CCn1c(=O)[nH]nc1C1CCN(CC1)Cc1cn(nc1c1ccccc1)C
• InChI: InChI=1S/C20H26N6O/c1-3-26-19(21-22-20(26)27)16-9-11-25(12-10-16)14-17-13-24(2)23-18(17)15-7-5-4-6-8-15/h4-8,13,16H,3,9-12,14H2,1-2H3,(H,22,27)
• InChIKey: YSIKVJHBFZMKCE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.539975
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.50664854
• LogD (pH = 7.4): 1.0875958
• Log P: 2.5328743
• 摩尔折射率: 116.8174 cm^3
• 极化性: 41.400375 Å^3
• 极化表面积: 65.76 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: 4
• 质子供体: 1
• Log P: 2.43
• LOG S: -3.95
• 极化表面积: 71.74 Å^2
• 可自由旋转的化学键: 5