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

• ChemBase编号: 400446
• 分子式: C18H21N7O2
• 平均质量: 367.40504
• 单一同位素质量: 367.17567295
• SMILES: n1(c(n[nH]c1=O)C1CCN(C(=O)c2cc(c3nc[nH]n3)ccc2)CC1)CC
• Canonical SMILES: CCn1c(=O)[nH]nc1C1CCN(CC1)C(=O)c1cccc(c1)c1n[nH]cn1
• InChI: InChI=1S/C18H21N7O2/c1-2-25-16(22-23-18(25)27)12-6-8-24(9-7-12)17(26)14-5-3-4-13(10-14)15-19-11-20-21-15/h3-5,10-12H,2,6-9H2,1H3,(H,23,27)(H,19,20,21)
• InChIKey: WUYKRLQLJXWFRG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.525608
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.1789327
• LogD (pH = 7.4): 2.175841
• Log P: 2.1790173
• 摩尔折射率: 111.7515 cm^3
• 极化性: 37.58738 Å^3
• 极化表面积: 106.58 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: 5
• 质子供体: 2
• Log P: -0.77
• LOG S: -2.53
• 极化表面积: 112.56 Å^2
• 可自由旋转的化学键: 4