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

• ChemBase编号: 776791
• 分子式: C23H28N4O
• 平均质量: 376.49462
• 单一同位素质量: 376.22631154
• SMILES: n1(c(=O)n(nc1CC1CCNCC1)Cc1cc(c2ccccc2)ccc1)CC
• Canonical SMILES: CCn1c(CC2CCNCC2)nn(c1=O)Cc1cccc(c1)c1ccccc1
• InChI: InChI=1S/C23H28N4O/c1-2-26-22(16-18-11-13-24-14-12-18)25-27(23(26)28)17-19-7-6-10-21(15-19)20-8-4-3-5-9-20/h3-10,15,18,24H,2,11-14,16-17H2,1H3
• InChIKey: KWPDRTLIWAZWCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-1-[(3-phenylphenyl)methyl]-3-(piperidin-4-ylmethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-ethyl-2-[(3-phenylphenyl)methyl]-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one
• 别名: 2-(3-biphenylylmethyl)-4-ethyl-5-(4-piperidinylmethyl)-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): 0.6766164
• LogD (pH = 7.4): 1.1336087
• Log P: 3.9081795
• 摩尔折射率: 112.4631 cm^3
• 极化性: 44.71331 Å^3
• 极化表面积: 47.94 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: 3
• 质子供体: 1
• Log P: 2.52
• LOG S: -4.1
• 极化表面积: 51.85 Å^2
• 可自由旋转的化学键: 6