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

• ChemBase编号: 769053
• 分子式: C19H23N7O2
• 平均质量: 381.43162
• 单一同位素质量: 381.19132301
• SMILES: c1(c(n(nc1)c1ncccc1)C)C(=O)N1CCC(c2n(c(=O)[nH]n2)CC)CC1
• Canonical SMILES: CCn1c(=O)[nH]nc1C1CCN(CC1)C(=O)c1cnn(c1C)c1ccccn1
• InChI: InChI=1S/C19H23N7O2/c1-3-25-17(22-23-19(25)28)14-7-10-24(11-8-14)18(27)15-12-21-26(13(15)2)16-6-4-5-9-20-16/h4-6,9,12,14H,3,7-8,10-11H2,1-2H3,(H,23,28)
• InChIKey: NOQTYISPFFLUDQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.509678
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2504318
• LogD (pH = 7.4): 1.2501726
• Log P: 1.2504852
• 摩尔折射率: 105.1469 cm^3
• 极化性: 38.68545 Å^3
• 极化表面积: 95.72 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: 5
• 质子供体: 1
• Log P: 0.91
• LOG S: -2.76
• 极化表面积: 101.7 Å^2
• 可自由旋转的化学键: 4