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

• ChemBase编号: 715154
• 分子式: C19H24N6O
• 平均质量: 352.43346
• 单一同位素质量: 352.20115942
• SMILES: n1(c(n[nH]c1=O)C1CCN(Cc2[nH]nc(c2)C)CC1)Cc1ccccc1
• Canonical SMILES: Cc1n[nH]c(c1)CN1CCC(CC1)c1n[nH]c(=O)n1Cc1ccccc1
• InChI: InChI=1S/C19H24N6O/c1-14-11-17(21-20-14)13-24-9-7-16(8-10-24)18-22-23-19(26)25(18)12-15-5-3-2-4-6-15/h2-6,11,16H,7-10,12-13H2,1H3,(H,20,21)(H,23,26)
• InChIKey: MJDFBSKVDVDNRN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.5014
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.37485424
• LogD (pH = 7.4): 1.3670776
• Log P: 1.954945
• 摩尔折射率: 101.1702 cm^3
• 极化性: 38.203564 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: 0.58
• LOG S: -2.27
• 极化表面积: 82.6 Å^2
• 可自由旋转的化学键: 5