4-ethyl-1-[(2E)-3-phenylprop-2-en-1-yl]-3-(piperidin-4-ylmethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 859515
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: n1(c(=O)n(nc1CC1CCNCC1)C/C=C/c1ccccc1)CC
• Canonical SMILES: CCn1c(CC2CCNCC2)nn(c1=O)C/C=C/c1ccccc1
• InChI: InChI=1S/C19H26N4O/c1-2-22-18(15-17-10-12-20-13-11-17)21-23(19(22)24)14-6-9-16-7-4-3-5-8-16/h3-9,17,20H,2,10-15H2,1H3/b9-6+
• InChIKey: YDNJIOXRWQWEAC-RMKNXTFCSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-1-[(2E)-3-phenylprop-2-en-1-yl]-3-(piperidin-4-ylmethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-ethyl-2-[(2E)-3-phenylprop-2-en-1-yl]-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one
• 别名: 4-ethyl-2-[(2E)-3-phenyl-2-propen-1-yl]-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): -0.36069334
• LogD (pH = 7.4): 0.09629903
• Log P: 2.8708699
• 摩尔折射率: 97.6455 cm^3
• 极化性: 37.245327 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: 1.37
• LOG S: -2.75
• 极化表面积: 51.85 Å^2
• 可自由旋转的化学键: 6