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

• ChemBase编号: 529819
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: n1(c(n[nH]c1=O)C1CCN(C(=O)Cn2ccc3c2cccc3)CC1)CC
• Canonical SMILES: CCn1c(=O)[nH]nc1C1CCN(CC1)C(=O)Cn1ccc2c1cccc2
• InChI: InChI=1S/C19H23N5O2/c1-2-24-18(20-21-19(24)26)15-8-10-22(11-9-15)17(25)13-23-12-7-14-5-3-4-6-16(14)23/h3-7,12,15H,2,8-11,13H2,1H3,(H,21,26)
• InChIKey: ZCSIFKNWJNDPMT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.509678
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7311547
• LogD (pH = 7.4): 1.7308468
• Log P: 1.7311586
• 摩尔折射率: 98.2905 cm^3
• 极化性: 38.60653 Å^3
• 极化表面积: 69.94 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.2
• LOG S: -3.66
• 极化表面积: 75.92 Å^2
• 可自由旋转的化学键: 4