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

• ChemBase编号: 393153
• 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)C1CN(C(=O)c2cc(n3cnnc3)ccc2)CCC1)CC
• Canonical SMILES: CCn1c(=O)[nH]nc1C1CCCN(C1)C(=O)c1cccc(c1)n1cnnc1
• InChI: InChI=1S/C18H21N7O2/c1-2-25-16(21-22-18(25)27)14-6-4-8-23(10-14)17(26)13-5-3-7-15(9-13)24-11-19-20-12-24/h3,5,7,9,11-12,14H,2,4,6,8,10H2,1H3,(H,22,27)
• InChIKey: BARICFNBNMGVLV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.133055
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.54679525
• LogD (pH = 7.4): 0.5461969
• Log P: 0.5469405
• 摩尔折射率: 111.4895 cm^3
• 极化性: 37.593037 Å^3
• 极化表面积: 95.72 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: 1
• Log P: -1.38
• LOG S: -2.01
• 极化表面积: 101.7 Å^2
• 可自由旋转的化学键: 4