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

• ChemBase编号: 842191
• 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)C1CN(Cc2c(Cn3nccc3)cccc2)CCC1)CC
• Canonical SMILES: CCn1c(=O)[nH]nc1C1CCCN(C1)Cc1ccccc1Cn1cccn1
• InChI: InChI=1S/C20H26N6O/c1-2-26-19(22-23-20(26)27)18-9-5-11-24(14-18)13-16-7-3-4-8-17(16)15-25-12-6-10-21-25/h3-4,6-8,10,12,18H,2,5,9,11,13-15H2,1H3,(H,23,27)
• InChIKey: PFTVOOZMTAZECM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.515421
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.11194013
• LogD (pH = 7.4): 1.6611542
• Log P: 2.5399652
• 摩尔折射率: 116.5118 cm^3
• 极化性: 40.04327 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: 0.61
• LOG S: -2.39
• 极化表面积: 71.74 Å^2
• 可自由旋转的化学键: 6