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

• ChemBase编号: 552313
• 分子式: C19H27N7O2
• 平均质量: 385.46338
• 单一同位素质量: 385.22262314
• SMILES: n1(c(n[nH]c1=O)C1CCN(C(=O)C2CCN(c3ncccn3)CC2)CC1)CC
• Canonical SMILES: CCn1c(=O)[nH]nc1C1CCN(CC1)C(=O)C1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C19H27N7O2/c1-2-26-16(22-23-19(26)28)14-4-10-24(11-5-14)17(27)15-6-12-25(13-7-15)18-20-8-3-9-21-18/h3,8-9,14-15H,2,4-7,10-13H2,1H3,(H,23,28)
• InChIKey: FZRAOARLINXXQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-3-{1-[1-(pyrimidin-2-yl)piperidine-4-carbonyl]piperidin-4-yl}-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-ethyl-5-{1-[1-(pyrimidin-2-yl)piperidine-4-carbonyl]piperidin-4-yl}-2H-1,2,4-triazol-3-one
• 别名: 4-ethyl-5-{1-[(1-pyrimidin-2-ylpiperidin-4-yl)carbonyl]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: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.86491215
• LogD (pH = 7.4): 0.8668272
• Log P: 0.8671675
• 摩尔折射率: 105.6435 cm^3
• 极化性: 39.45488 Å^3
• 极化表面积: 94.03 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: -0.21
• LOG S: -3.14
• 极化表面积: 100.01 Å^2
• 可自由旋转的化学键: 4