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

• ChemBase编号: 460891
• 分子式: C17H26N6O2
• 平均质量: 346.42734
• 单一同位素质量: 346.2117241
• SMILES: n1(c(n[nH]c1=O)CC1CCN(C(=O)C(Cn2nccc2)C)CC1)CC
• Canonical SMILES: CCn1c(n[nH]c1=O)CC1CCN(CC1)C(=O)C(Cn1cccn1)C
• InChI: InChI=1S/C17H26N6O2/c1-3-23-15(19-20-17(23)25)11-14-5-9-21(10-6-14)16(24)13(2)12-22-8-4-7-18-22/h4,7-8,13-14H,3,5-6,9-12H2,1-2H3,(H,20,25)
• InChIKey: WHGPPZNMZPJZFM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.517706
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8050438
• LogD (pH = 7.4): 0.8048733
• Log P: 0.80518115
• 摩尔折射率: 105.0597 cm^3
• 极化性: 35.787228 Å^3
• 极化表面积: 82.83 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: -0.37
• LOG S: -2.72
• 极化表面积: 88.81 Å^2
• 可自由旋转的化学键: 6