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

• ChemBase编号: 371823
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: n1(c(n[nH]c1=O)C1CCN(Cc2ncc(cc2)CC)CC1)c1ccccc1
• Canonical SMILES: CCc1ccc(nc1)CN1CCC(CC1)c1n[nH]c(=O)n1c1ccccc1
• InChI: InChI=1S/C21H25N5O/c1-2-16-8-9-18(22-14-16)15-25-12-10-17(11-13-25)20-23-24-21(27)26(20)19-6-4-3-5-7-19/h3-9,14,17H,2,10-13,15H2,1H3,(H,24,27)
• InChIKey: BXEXIOMJACIAKQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.642626
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2292575
• LogD (pH = 7.4): 2.9116626
• Log P: 3.3546646
• 摩尔折射率: 105.1419 cm^3
• 极化性: 40.48327 Å^3
• 极化表面积: 60.83 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: 4
• 质子供体: 1
• Log P: 1.5
• LOG S: -1.83
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 5