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

• ChemBase编号: 686989
• 分子式: C19H23N7O2
• 平均质量: 381.43162
• 单一同位素质量: 381.19132301
• SMILES: n1(c(n[nH]c1=O)C1CCN(C(=O)C(Cn2ncnc2)C)CC1)c1ccccc1
• Canonical SMILES: O=C(C(Cn1cncn1)C)N1CCC(CC1)c1n[nH]c(=O)n1c1ccccc1
• InChI: InChI=1S/C19H23N7O2/c1-14(11-25-13-20-12-21-25)18(27)24-9-7-15(8-10-24)17-22-23-19(28)26(17)16-5-3-2-4-6-16/h2-6,12-15H,7-11H2,1H3,(H,23,28)
• InChIKey: SVBJAIFQPIBZSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[2-methyl-3-(1H-1,2,4-triazol-1-yl)propanoyl]piperidin-4-yl}-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-{1-[2-methyl-3-(1,2,4-triazol-1-yl)propanoyl]piperidin-4-yl}-4-phenyl-2H-1,2,4-triazol-3-one
• 别名: 5-{1-[2-methyl-3-(1H-1,2,4-triazol-1-yl)propanoyl]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: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.230939
• LogD (pH = 7.4): 1.2288624
• Log P: 1.2312105
• 摩尔折射率: 114.6877 cm^3
• 极化性: 38.958725 Å^3
• 极化表面积: 95.72 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.45
• LOG S: -2.91
• 极化表面积: 101.7 Å^2
• 可自由旋转的化学键: 5