4-ethyl-3-{1-[(3E)-4-phenylbut-3-enoyl]piperidin-3-yl}-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 679168
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: n1(c(n[nH]c1=O)C1CN(C(=O)C/C=C/c2ccccc2)CCC1)CC
• Canonical SMILES: CCn1c(=O)[nH]nc1C1CCCN(C1)C(=O)C/C=C/c1ccccc1
• InChI: InChI=1S/C19H24N4O2/c1-2-23-18(20-21-19(23)25)16-11-7-13-22(14-16)17(24)12-6-10-15-8-4-3-5-9-15/h3-6,8-10,16H,2,7,11-14H2,1H3,(H,21,25)/b10-6+
• InChIKey: UJPQIZRHAQUNGF-UXBLZVDNSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-3-{1-[(3E)-4-phenylbut-3-enoyl]piperidin-3-yl}-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-ethyl-5-{1-[(3E)-4-phenylbut-3-enoyl]piperidin-3-yl}-2H-1,2,4-triazol-3-one
• 别名: 4-ethyl-5-{1-[(3E)-4-phenylbut-3-enoyl]piperidin-3-yl}-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 10.133118
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3342993
• LogD (pH = 7.4): 2.333567
• Log P: 2.3343086
• 摩尔折射率: 97.6949 cm^3
• 极化性: 36.92539 Å^3
• 极化表面积: 65.01 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: 1.18
• LOG S: -2.69
• 极化表面积: 70.99 Å^2
• 可自由旋转的化学键: 5