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

• ChemBase编号: 570325
• 分子式: C17H28N6O
• 平均质量: 332.44382
• 单一同位素质量: 332.23245955
• SMILES: n1(c(n[nH]c1=O)CC1CCN(Cc2c(nn(c2)CC)C)CC1)CC
• Canonical SMILES: CCn1nc(c(c1)CN1CCC(CC1)Cc1n[nH]c(=O)n1CC)C
• InChI: InChI=1S/C17H28N6O/c1-4-22-12-15(13(3)20-22)11-21-8-6-14(7-9-21)10-16-18-19-17(24)23(16)5-2/h12,14H,4-11H2,1-3H3,(H,19,24)
• InChIKey: BCAZGZAVRVZPGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-3-({1-[(1-ethyl-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-ethyl-3-methylpyrazol-4-yl)methyl]piperidin-4-yl}methyl)-2H-1,2,4-triazol-3-one
• 别名: 4-ethyl-5-({1-[(1-ethyl-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: 10.522004
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5566633
• LogD (pH = 7.4): 0.19057891
• Log P: 1.3363643
• 摩尔折射率: 105.9684 cm^3
• 极化性: 35.904865 Å^3
• 极化表面积: 65.76 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.01
• LOG S: -2.93
• 极化表面积: 71.74 Å^2
• 可自由旋转的化学键: 6