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

• ChemBase编号: 692696
• 分子式: C19H24N6O
• 平均质量: 352.43346
• 单一同位素质量: 352.20115942
• SMILES: n1(c(n[nH]c1=O)C1CCN(Cc2c(n[nH]c2)c2ccccc2)CC1)CC
• Canonical SMILES: CCn1c(=O)[nH]nc1C1CCN(CC1)Cc1c[nH]nc1c1ccccc1
• InChI: InChI=1S/C19H24N6O/c1-2-25-18(22-23-19(25)26)15-8-10-24(11-9-15)13-16-12-20-21-17(16)14-6-4-3-5-7-14/h3-7,12,15H,2,8-11,13H2,1H3,(H,20,21)(H,23,26)
• InChIKey: MOSWQKSDIKWMGC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.536437
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.6020157
• LogD (pH = 7.4): 1.0166452
• Log P: 2.415111
• 摩尔折射率: 101.6014 cm^3
• 极化性: 39.63847 Å^3
• 极化表面积: 76.62 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: 2
• Log P: 0.78
• LOG S: -2.44
• 极化表面积: 82.6 Å^2
• 可自由旋转的化学键: 5