3-[1-(5-amino-4-phenyl-1H-pyrazole-3-carbonyl)piperidin-4-yl]-4-ethyl-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 721270
• 分子式: C19H23N7O2
• 平均质量: 381.43162
• 单一同位素质量: 381.19132301
• SMILES: c1(c(c([nH]n1)N)c1ccccc1)C(=O)N1CCC(c2n(c(=O)[nH]n2)CC)CC1
• Canonical SMILES: CCn1c(=O)[nH]nc1C1CCN(CC1)C(=O)c1n[nH]c(c1c1ccccc1)N
• InChI: InChI=1S/C19H23N7O2/c1-2-26-17(23-24-19(26)28)13-8-10-25(11-9-13)18(27)15-14(16(20)22-21-15)12-6-4-3-5-7-12/h3-7,13H,2,8-11H2,1H3,(H,24,28)(H3,20,21,22)
• InChIKey: SMMSPJCEXDBDLH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.502143
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.1858959
• LogD (pH = 7.4): 1.1856267
• Log P: 1.1859449
• 摩尔折射率: 105.8842 cm^3
• 极化性: 40.26289 Å^3
• 极化表面积: 119.71 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: 3
• Log P: 1.13
• LOG S: -2.94
• 极化表面积: 125.69 Å^2
• 可自由旋转的化学键: 4