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

• ChemBase编号: 346462
• 分子式: C17H26N6O2
• 平均质量: 346.42734
• 单一同位素质量: 346.2117241
• SMILES: c1(C(=O)N2CCC(Cc3n(c(=O)[nH]n3)CC)CC2)n(ncc1)CCC
• Canonical SMILES: CCCn1nccc1C(=O)N1CCC(CC1)Cc1n[nH]c(=O)n1CC
• InChI: InChI=1S/C17H26N6O2/c1-3-9-23-14(5-8-18-23)16(24)21-10-6-13(7-11-21)12-15-19-20-17(25)22(15)4-2/h5,8,13H,3-4,6-7,9-12H2,1-2H3,(H,20,25)
• InChIKey: HVYFMQHUQOWXDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-3-{[1-(1-propyl-1H-pyrazole-5-carbonyl)piperidin-4-yl]methyl}-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-ethyl-5-{[1-(2-propylpyrazole-3-carbonyl)piperidin-4-yl]methyl}-2H-1,2,4-triazol-3-one
• 别名: 4-ethyl-5-({1-[(1-propyl-1H-pyrazol-5-yl)carbonyl]-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): 1.0040954
• LogD (pH = 7.4): 1.0038068
• Log P: 1.0041132
• 摩尔折射率: 106.1075 cm^3
• 极化性: 35.507423 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: -1.45
• LOG S: -1.8
• 极化表面积: 88.81 Å^2
• 可自由旋转的化学键: 6