4-ethyl-3-[1-(1H-indole-6-carbonyl)piperidin-4-yl]-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 851017
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: n1(c(n[nH]c1=O)C1CCN(C(=O)c2cc3[nH]ccc3cc2)CC1)CC
• Canonical SMILES: CCn1c(=O)[nH]nc1C1CCN(CC1)C(=O)c1ccc2c(c1)[nH]cc2
• InChI: InChI=1S/C18H21N5O2/c1-2-23-16(20-21-18(23)25)13-6-9-22(10-7-13)17(24)14-4-3-12-5-8-19-15(12)11-14/h3-5,8,11,13,19H,2,6-7,9-10H2,1H3,(H,21,25)
• InChIKey: WLLXNNKXSUFIHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-3-[1-(1H-indole-6-carbonyl)piperidin-4-yl]-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-ethyl-5-[1-(1H-indole-6-carbonyl)piperidin-4-yl]-2H-1,2,4-triazol-3-one
• 别名: 4-ethyl-5-[1-(1H-indol-6-ylcarbonyl)piperidin-4-yl]-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 10.509666
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6870781
• LogD (pH = 7.4): 1.6867703
• Log P: 1.6870822
• 摩尔折射率: 94.5654 cm^3
• 极化性: 36.554234 Å^3
• 极化表面积: 80.8 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: -0.62
• LOG S: -2.46
• 极化表面积: 86.78 Å^2
• 可自由旋转的化学键: 3