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

• ChemBase编号: 610326
• 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(Cc2ccc(Cn3nccc3)cc2)CC1)CC
• Canonical SMILES: CCn1c(=O)[nH]nc1C1CCN(CC1)Cc1ccc(cc1)Cn1cccn1
• InChI: InChI=1S/C20H26N6O/c1-2-26-19(22-23-20(26)27)18-8-12-24(13-9-18)14-16-4-6-17(7-5-16)15-25-11-3-10-21-25/h3-7,10-11,18H,2,8-9,12-15H2,1H3,(H,23,27)
• InChIKey: DCFOZXQTHBVWTL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.537621
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.796794
• LogD (pH = 7.4): 0.8138892
• Log P: 2.2282677
• 摩尔折射率: 116.6658 cm^3
• 极化性: 40.043003 Å^3
• 极化表面积: 65.76 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: 1
• Log P: 2.4
• LOG S: -3.92
• 极化表面积: 71.74 Å^2
• 可自由旋转的化学键: 6