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

• ChemBase编号: 687724
• 分子式: C20H24N6O2
• 平均质量: 380.44356
• 单一同位素质量: 380.19607404
• SMILES: n1(c(n[nH]c1=O)C1CCN(C(=O)CCc2nc[nH]c2)CC1)Cc1ccccc1
• Canonical SMILES: O=C(N1CCC(CC1)c1n[nH]c(=O)n1Cc1ccccc1)CCc1c[nH]cn1
• InChI: InChI=1S/C20H24N6O2/c27-18(7-6-17-12-21-14-22-17)25-10-8-16(9-11-25)19-23-24-20(28)26(19)13-15-4-2-1-3-5-15/h1-5,12,14,16H,6-11,13H2,(H,21,22)(H,24,28)
• InChIKey: MHRQWYLHAGLBGP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.498114
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.34026015
• LogD (pH = 7.4): 1.0819768
• Log P: 1.1361654
• 摩尔折射率: 104.5263 cm^3
• 极化性: 39.835056 Å^3
• 极化表面积: 93.69 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: -0.16
• LOG S: -3.15
• 极化表面积: 99.67 Å^2
• 可自由旋转的化学键: 6