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

• ChemBase编号: 672150
• 分子式: C19H25N7O2
• 平均质量: 383.4475
• 单一同位素质量: 383.20697308
• SMILES: n1(c(n[nH]c1=O)C1CCN(C(=O)C(n2cccc2)Cc2nc[nH]c2)CC1)CC
• Canonical SMILES: CCn1c(=O)[nH]nc1C1CCN(CC1)C(=O)C(n1cccc1)Cc1c[nH]cn1
• InChI: InChI=1S/C19H25N7O2/c1-2-26-17(22-23-19(26)28)14-5-9-25(10-6-14)18(27)16(24-7-3-4-8-24)11-15-12-20-13-21-15/h3-4,7-8,12-14,16H,2,5-6,9-11H2,1H3,(H,20,21)(H,23,28)
• InChIKey: IPRKYMKGJRSDNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-3-{1-[3-(1H-imidazol-4-yl)-2-(1H-pyrrol-1-yl)propanoyl]piperidin-4-yl}-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-ethyl-5-{1-[3-(1H-imidazol-4-yl)-2-(pyrrol-1-yl)propanoyl]piperidin-4-yl}-2H-1,2,4-triazol-3-one
• 别名: 4-ethyl-5-{1-[3-(1H-imidazol-4-yl)-2-(1H-pyrrol-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: 10.508578
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.069046594
• LogD (pH = 7.4): 0.79879916
• Log P: 0.8487248
• 摩尔折射率: 103.4527 cm^3
• 极化性: 39.409748 Å^3
• 极化表面积: 98.62 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: 4
• 质子供体: 2
• Log P: 0.15
• LOG S: -3.43
• 极化表面积: 104.6 Å^2
• 可自由旋转的化学键: 6