4-phenyl-3-{1-[2-(1H-1,2,4-triazol-1-yl)propanoyl]piperidin-4-yl}-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 478032
• 分子式: C18H21N7O2
• 平均质量: 367.40504
• 单一同位素质量: 367.17567295
• SMILES: n1(c(n[nH]c1=O)C1CCN(C(=O)C(n2ncnc2)C)CC1)c1ccccc1
• Canonical SMILES: O=C(C(n1cncn1)C)N1CCC(CC1)c1n[nH]c(=O)n1c1ccccc1
• InChI: InChI=1S/C18H21N7O2/c1-13(24-12-19-11-20-24)17(26)23-9-7-14(8-10-23)16-21-22-18(27)25(16)15-5-3-2-4-6-15/h2-6,11-14H,7-10H2,1H3,(H,22,27)
• InChIKey: UNJMEWBVVLNHCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-phenyl-3-{1-[2-(1H-1,2,4-triazol-1-yl)propanoyl]piperidin-4-yl}-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-phenyl-5-{1-[2-(1,2,4-triazol-1-yl)propanoyl]piperidin-4-yl}-2H-1,2,4-triazol-3-one
• 别名: 4-phenyl-5-{1-[2-(1H-1,2,4-triazol-1-yl)propanoyl]piperidin-4-yl}-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: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0197546
• LogD (pH = 7.4): 1.0176282
• Log P: 1.0199758
• 摩尔折射率: 109.9077 cm^3
• 极化性: 37.125458 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: -0.62
• LOG S: -2.66
• 极化表面积: 101.7 Å^2
• 可自由旋转的化学键: 4