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

• ChemBase编号: 742344
• 分子式: C20H26N6O
• 平均质量: 366.46004
• 单一同位素质量: 366.21680948
• SMILES: n1(c(=O)n(nc1CC1CCNCC1)Cc1ccc(n2nccc2)cc1)CC
• Canonical SMILES: CCn1c(CC2CCNCC2)nn(c1=O)Cc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C20H26N6O/c1-2-24-19(14-16-8-11-21-12-9-16)23-26(20(24)27)15-17-4-6-18(7-5-17)25-13-3-10-22-25/h3-7,10,13,16,21H,2,8-9,11-12,14-15H2,1H3
• InChIKey: NLAGMJGSTPIDNT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8848475
• LogD (pH = 7.4): -0.42779887
• Log P: 2.3467727
• 摩尔折射率: 105.6886 cm^3
• 极化性: 40.798107 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: 0.66
• LOG S: -2.44
• 极化表面积: 69.67 Å^2
• 可自由旋转的化学键: 6