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

• ChemBase编号: 772303
• 分子式: C18H22N8O2
• 平均质量: 382.41968
• 单一同位素质量: 382.18657198
• SMILES: n1(c(n[nH]c1=O)C1CCN(C(=O)CCn2nnnc2C)CC1)c1ccccc1
• Canonical SMILES: O=C(N1CCC(CC1)c1n[nH]c(=O)n1c1ccccc1)CCn1nnnc1C
• InChI: InChI=1S/C18H22N8O2/c1-13-19-22-23-25(13)12-9-16(27)24-10-7-14(8-11-24)17-20-21-18(28)26(17)15-5-3-2-4-6-15/h2-6,14H,7-12H2,1H3,(H,21,28)
• InChIKey: URUNCMMPQCGRAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)propanoyl]piperidin-4-yl}-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-{1-[3-(5-methyl-1,2,3,4-tetrazol-1-yl)propanoyl]piperidin-4-yl}-4-phenyl-2H-1,2,4-triazol-3-one
• 别名: 5-{1-[3-(5-methyl-1H-tetrazol-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: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.44938418
• LogD (pH = 7.4): 0.44706935
• Log P: 0.44941446
• 摩尔折射率: 113.953 cm^3
• 极化性: 38.054417 Å^3
• 极化表面积: 108.61 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: 6
• 质子供体: 1
• Log P: -0.8
• LOG S: -2.62
• 极化表面积: 114.59 Å^2
• 可自由旋转的化学键: 5