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

• ChemBase编号: 349596
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: n1(c(n[nH]c1=O)C1CCN(C(=O)c2c(N3CCCC3)cccc2)CC1)CC
• Canonical SMILES: CCn1c(=O)[nH]nc1C1CCN(CC1)C(=O)c1ccccc1N1CCCC1
• InChI: InChI=1S/C20H27N5O2/c1-2-25-18(21-22-20(25)27)15-9-13-24(14-10-15)19(26)16-7-3-4-8-17(16)23-11-5-6-12-23/h3-4,7-8,15H,2,5-6,9-14H2,1H3,(H,22,27)
• InChIKey: NUSGIECUEDHMCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-3-{1-[2-(pyrrolidin-1-yl)benzoyl]piperidin-4-yl}-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-ethyl-5-{1-[2-(pyrrolidin-1-yl)benzoyl]piperidin-4-yl}-2H-1,2,4-triazol-3-one
• 别名: 4-ethyl-5-[1-(2-pyrrolidin-1-ylbenzoyl)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: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.101678
• LogD (pH = 7.4): 2.1018436
• Log P: 2.1021616
• 摩尔折射率: 105.4485 cm^3
• 极化性: 39.144577 Å^3
• 极化表面积: 68.25 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: 2.26
• LOG S: -3.82
• 极化表面积: 74.23 Å^2
• 可自由旋转的化学键: 4