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

• ChemBase编号: 408329
• 分子式: C16H24N6O2
• 平均质量: 332.40076
• 单一同位素质量: 332.19607404
• SMILES: n1(c(n[nH]c1=O)C1CCN(C(=O)c2cc(n[nH]2)C(C)C)CC1)CC
• Canonical SMILES: CCn1c(=O)[nH]nc1C1CCN(CC1)C(=O)c1[nH]nc(c1)C(C)C
• InChI: InChI=1S/C16H24N6O2/c1-4-22-14(19-20-16(22)24)11-5-7-21(8-6-11)15(23)13-9-12(10(2)3)17-18-13/h9-11H,4-8H2,1-3H3,(H,17,18)(H,20,24)
• InChIKey: HKCPHRBBKRSURN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.657118
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1872673
• LogD (pH = 7.4): 1.1850747
• Log P: 1.1873976
• 摩尔折射率: 90.8367 cm^3
• 极化性: 33.676254 Å^3
• 极化表面积: 93.69 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: -1.3
• LOG S: -1.82
• 极化表面积: 99.67 Å^2
• 可自由旋转的化学键: 4