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

• ChemBase编号: 651729
• 分子式: C20H26N6O
• 平均质量: 366.46004
• 单一同位素质量: 366.21680948
• SMILES: n1(c(n[nH]c1=O)C1CCN(Cc2c([nH]nc2C)C)CC1)Cc1ccccc1
• Canonical SMILES: Cc1[nH]nc(c1CN1CCC(CC1)c1n[nH]c(=O)n1Cc1ccccc1)C
• InChI: InChI=1S/C20H26N6O/c1-14-18(15(2)22-21-14)13-25-10-8-17(9-11-25)19-23-24-20(27)26(19)12-16-6-4-3-5-7-16/h3-7,17H,8-13H2,1-2H3,(H,21,22)(H,24,27)
• InChIKey: XSNDPQQDGSJXCE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.514571
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.78309566
• LogD (pH = 7.4): 0.925445
• Log P: 2.0984256
• 摩尔折射率: 106.4424 cm^3
• 极化性: 39.964764 Å^3
• 极化表面积: 76.62 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: 2
• Log P: 1.04
• LOG S: -2.76
• 极化表面积: 82.6 Å^2
• 可自由旋转的化学键: 5