4-phenyl-3-(1-{1H-pyrazolo[1,5-a]imidazole-7-carbonyl}piperidin-4-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 372958
• 分子式: C19H19N7O2
• 平均质量: 377.39986
• 单一同位素质量: 377.16002288
• SMILES: c1(c2n(nc1)cc[nH]2)C(=O)N1CCC(c2n(c(=O)[nH]n2)c2ccccc2)CC1
• Canonical SMILES: O=C(c1cnn2c1[nH]cc2)N1CCC(CC1)c1n[nH]c(=O)n1c1ccccc1
• InChI: InChI=1S/C19H19N7O2/c27-18(15-12-21-25-11-8-20-17(15)25)24-9-6-13(7-10-24)16-22-23-19(28)26(16)14-4-2-1-3-5-14/h1-5,8,11-13,20H,6-7,9-10H2,(H,23,28)
• InChIKey: VEJQDYANMMVCLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-phenyl-3-(1-{1H-pyrazolo[1,5-a]imidazole-7-carbonyl}piperidin-4-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-phenyl-5-(1-{1H-pyrazolo[1,5-a]imidazole-7-carbonyl}piperidin-4-yl)-2H-1,2,4-triazol-3-one
• 别名: 5-[1-(1H-imidazo[1,2-b]pyrazol-7-ylcarbonyl)piperidin-4-yl]-4-phenyl-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 9.632316
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7778608
• LogD (pH = 7.4): 1.7755455
• Log P: 1.7778906
• 摩尔折射率: 112.2045 cm^3
• 极化性: 37.962067 Å^3
• 极化表面积: 98.1 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: -1.17
• LOG S: -2.25
• 极化表面积: 104.08 Å^2
• 可自由旋转的化学键: 3