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

• ChemBase编号: 529491
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: n1(c(n[nH]c1=O)C1CN(C(=O)CCCc2c[nH]c3c2cccc3)CCC1)CC
• Canonical SMILES: CCn1c(=O)[nH]nc1C1CCCN(C1)C(=O)CCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C21H27N5O2/c1-2-26-20(23-24-21(26)28)16-8-6-12-25(14-16)19(27)11-5-7-15-13-22-18-10-4-3-9-17(15)18/h3-4,9-10,13,16,22H,2,5-8,11-12,14H2,1H3,(H,24,28)
• InChIKey: WSAPMFIFMVBNTO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.133119
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.712283
• LogD (pH = 7.4): 2.7115505
• Log P: 2.7122924
• 摩尔折射率: 107.6648 cm^3
• 极化性: 42.289127 Å^3
• 极化表面积: 80.8 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: 2
• Log P: 1.35
• LOG S: -3.13
• 极化表面积: 86.78 Å^2
• 可自由旋转的化学键: 6