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

• ChemBase编号: 672159
• 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(n(nc2)CC)C)CC1)c1ccccc1
• Canonical SMILES: CCn1ncc(c1C)CN1CCC(CC1)c1n[nH]c(=O)n1c1ccccc1
• InChI: InChI=1S/C20H26N6O/c1-3-25-15(2)17(13-21-25)14-24-11-9-16(10-12-24)19-22-23-20(27)26(19)18-7-5-4-6-8-18/h4-8,13,16H,3,9-12,14H2,1-2H3,(H,23,27)
• InChIKey: QQCNRVDOBBFBFV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.696141
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.3331656
• LogD (pH = 7.4): 1.4177809
• Log P: 2.3011978
• 摩尔折射率: 116.9805 cm^3
• 极化性: 39.94976 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: 0.94
• LOG S: -2.67
• 极化表面积: 71.74 Å^2
• 可自由旋转的化学键: 5