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

• ChemBase编号: 478419
• 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)Cc2c[nH]c3c2cccc3)CC1)CC
• Canonical SMILES: CCn1c(=O)[nH]nc1C1CCN(CC1)C(=O)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C19H23N5O2/c1-2-24-18(21-22-19(24)26)13-7-9-23(10-8-13)17(25)11-14-12-20-16-6-4-3-5-15(14)16/h3-6,12-13,20H,2,7-11H2,1H3,(H,22,26)
• InChIKey: FLXZWDIIJBYVST-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.509677
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6672436
• LogD (pH = 7.4): 1.6669357
• Log P: 1.6672475
• 摩尔折射率: 98.6168 cm^3
• 极化性: 38.60518 Å^3
• 极化表面积: 80.8 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: 2
• Log P: 3.06
• LOG S: -4.39
• 极化表面积: 86.78 Å^2
• 可自由旋转的化学键: 4