4-ethyl-3-{1-[6-(2-hydroxyethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]piperidin-3-yl}-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 579178
• 分子式: C18H23N7O3
• 平均质量: 385.42032
• 单一同位素质量: 385.18623763
• SMILES: c1(nn2c(c1)ncc(c2)CCO)C(=O)N1CC(c2n(c(=O)[nH]n2)CC)CCC1
• Canonical SMILES: OCCc1cnc2n(c1)nc(c2)C(=O)N1CCCC(C1)c1n[nH]c(=O)n1CC
• InChI: InChI=1S/C18H23N7O3/c1-2-24-16(20-21-18(24)28)13-4-3-6-23(11-13)17(27)14-8-15-19-9-12(5-7-26)10-25(15)22-14/h8-10,13,26H,2-7,11H2,1H3,(H,21,28)
• InChIKey: FHHVSSLZZGHYER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-3-{1-[6-(2-hydroxyethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]piperidin-3-yl}-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-ethyl-5-{1-[6-(2-hydroxyethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]piperidin-3-yl}-2H-1,2,4-triazol-3-one
• 别名: 4-ethyl-5-(1-{[6-(2-hydroxyethyl)pyrazolo[1,5-a]pyrimidin-2-yl]carbonyl}piperidin-3-yl)-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

Provided by Chembridge

• 质子供体: 2
• Log P: -3.26
• LOG S: -0.54
• 极化表面积: 121.41 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 6

JChem

• LogD (pH = 5.5): 0.33110654
• LogD (pH = 7.4): 0.3303743
• Log P: 0.33111623
• 摩尔折射率: 112.2394 cm^3
• 极化性: 37.760742 Å^3
• 极化表面积: 115.43 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 10.133049
• 质子受体: 6
• 质子供体: 2