4-ethyl-3-{1-[2-(1H-pyrrol-1-yl)pentanoyl]piperidin-4-yl}-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 728045
• 分子式: C18H27N5O2
• 平均质量: 345.43928
• 单一同位素质量: 345.21647513
• SMILES: n1(c(n[nH]c1=O)C1CCN(C(=O)C(n2cccc2)CCC)CC1)CC
• Canonical SMILES: CCCC(C(=O)N1CCC(CC1)c1n[nH]c(=O)n1CC)n1cccc1
• InChI: InChI=1S/C18H27N5O2/c1-3-7-15(21-10-5-6-11-21)17(24)22-12-8-14(9-13-22)16-19-20-18(25)23(16)4-2/h5-6,10-11,14-15H,3-4,7-9,12-13H2,1-2H3,(H,20,25)
• InChIKey: ZLQPONSTNMEFBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-3-{1-[2-(1H-pyrrol-1-yl)pentanoyl]piperidin-4-yl}-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-ethyl-5-{1-[2-(pyrrol-1-yl)pentanoyl]piperidin-4-yl}-2H-1,2,4-triazol-3-one
• 别名: 4-ethyl-5-{1-[2-(1H-pyrrol-1-yl)pentanoyl]piperidin-4-yl}-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 10.509678
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2481322
• LogD (pH = 7.4): 2.2478242
• Log P: 2.248136
• 摩尔折射率: 95.5817 cm^3
• 极化性: 36.659412 Å^3
• 极化表面积: 69.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.08
• LOG S: -2.64
• 极化表面积: 75.92 Å^2
• 可自由旋转的化学键: 6