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

• ChemBase编号: 422469
• 分子式: C15H22N6O2
• 平均质量: 318.37418
• 单一同位素质量: 318.18042397
• SMILES: c1([nH]c(=O)[nH]n1)C1N(C(=O)CCc2c(n(nc2C)C)C)CCC1
• Canonical SMILES: O=c1[nH]nc([nH]1)C1CCCN1C(=O)CCc1c(C)nn(c1C)C
• InChI: InChI=1S/C15H22N6O2/c1-9-11(10(2)20(3)19-9)6-7-13(22)21-8-4-5-12(21)14-16-15(23)18-17-14/h12H,4-8H2,1-3H3,(H2,16,17,18,23)
• InChIKey: HVYFQWHFXQKGNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[3-(trimethyl-1H-pyrazol-4-yl)propanoyl]pyrrolidin-2-yl}-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-{1-[3-(trimethylpyrazol-4-yl)propanoyl]pyrrolidin-2-yl}-2,4-dihydro-1,2,4-triazol-3-one
• 别名: 5-{1-[3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanoyl]-2-pyrrolidinyl}-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 8.376328
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.21093647
• LogD (pH = 7.4): 0.17379186
• Log P: 0.2139882
• 摩尔折射率: 96.1196 cm^3
• 极化性: 31.893385 Å^3
• 极化表面积: 91.62 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.93
• LOG S: -2.04
• 极化表面积: 99.67 Å^2
• 可自由旋转的化学键: 4