4-ethyl-1-[(3-phenylphenyl)methyl]-3-(piperidin-4-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 793037
• 分子式: C22H26N4O
• 平均质量: 362.46804
• 单一同位素质量: 362.21066147
• SMILES: n1(c(=O)n(nc1C1CCNCC1)Cc1cc(c2ccccc2)ccc1)CC
• Canonical SMILES: CCn1c(nn(c1=O)Cc1cccc(c1)c1ccccc1)C1CCNCC1
• InChI: InChI=1S/C22H26N4O/c1-2-25-21(19-11-13-23-14-12-19)24-26(22(25)27)16-17-7-6-10-20(15-17)18-8-4-3-5-9-18/h3-10,15,19,23H,2,11-14,16H2,1H3
• InChIKey: KHPHAWWCOOTZIH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.49743673
• LogD (pH = 7.4): 1.1508352
• Log P: 3.719578
• 摩尔折射率: 107.888 cm^3
• 极化性: 42.867104 Å^3
• 极化表面积: 47.94 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: 3
• 质子供体: 1
• Log P: 3.6
• LOG S: -4.92
• 极化表面积: 51.85 Å^2
• 可自由旋转的化学键: 5