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

• ChemBase编号: 604917
• 分子式: C19H22N6O2
• 平均质量: 366.41698
• 单一同位素质量: 366.18042397
• SMILES: n1(c(n[nH]c1=O)C1CCN(C(=O)c2c([nH]nc2C)C)CC1)c1ccccc1
• Canonical SMILES: Cc1[nH]nc(c1C(=O)N1CCC(CC1)c1n[nH]c(=O)n1c1ccccc1)C
• InChI: InChI=1S/C19H22N6O2/c1-12-16(13(2)21-20-12)18(26)24-10-8-14(9-11-24)17-22-23-19(27)25(17)15-6-4-3-5-7-15/h3-7,14H,8-11H2,1-2H3,(H,20,21)(H,23,27)
• InChIKey: UYPFXJMPMHOUAJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.631589
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5238938
• LogD (pH = 7.4): 1.5222286
• Log P: 1.5245862
• 摩尔折射率: 101.9365 cm^3
• 极化性: 37.62061 Å^3
• 极化表面积: 93.69 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.12
• LOG S: -3.28
• 极化表面积: 99.67 Å^2
• 可自由旋转的化学键: 3