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

• ChemBase编号: 531884
• 分子式: C19H24N6O3
• 平均质量: 384.43226
• 单一同位素质量: 384.19098866
• SMILES: n1(c(n[nH]c1=O)C1CCN(C(=O)c2cc(N3C(=O)NCC3)ccc2)CC1)CC
• Canonical SMILES: CCn1c(=O)[nH]nc1C1CCN(CC1)C(=O)c1cccc(c1)N1CCNC1=O
• InChI: InChI=1S/C19H24N6O3/c1-2-24-16(21-22-19(24)28)13-6-9-23(10-7-13)17(26)14-4-3-5-15(12-14)25-11-8-20-18(25)27/h3-5,12-13H,2,6-11H2,1H3,(H,20,27)(H,22,28)
• InChIKey: MEDVYCABAFQFRE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.509675
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.40869817
• LogD (pH = 7.4): 0.40839034
• Log P: 0.40870222
• 摩尔折射率: 103.0622 cm^3
• 极化性: 38.5536 Å^3
• 极化表面积: 97.35 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: 4
• 质子供体: 2
• Log P: 0.24
• LOG S: -3.52
• 极化表面积: 103.33 Å^2
• 可自由旋转的化学键: 4