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

• ChemBase编号: 354927
• 分子式: C17H28N6O2
• 平均质量: 348.44322
• 单一同位素质量: 348.22737417
• SMILES: n1(c(n[nH]c1=O)CC1CCN(Cc2c(nn(c2)CCO)C)CC1)CC
• Canonical SMILES: OCCn1nc(c(c1)CN1CCC(CC1)Cc1n[nH]c(=O)n1CC)C
• InChI: InChI=1S/C17H28N6O2/c1-3-23-16(18-19-17(23)25)10-14-4-6-21(7-5-14)11-15-12-22(8-9-24)20-13(15)2/h12,14,24H,3-11H2,1-2H3,(H,19,25)
• InChIKey: ZXDCEIAZOPJYCD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.521976
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.6019416
• LogD (pH = 7.4): -0.8543367
• Log P: 0.28945425
• 摩尔折射率: 107.5121 cm^3
• 极化性: 36.548214 Å^3
• 极化表面积: 85.99 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.17
• LOG S: -2.05
• 极化表面积: 91.97 Å^2
• 可自由旋转的化学键: 7