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

• ChemBase编号: 316647
• 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)N1CCC(c2n(c(=O)[nH]n2)CC)CC1
• Canonical SMILES: OCCc1cnc2n(c1)nc(c2)C(=O)N1CCC(CC1)c1n[nH]c(=O)n1CC
• InChI: InChI=1S/C18H23N7O3/c1-2-24-16(20-21-18(24)28)13-3-6-23(7-4-13)17(27)14-9-15-19-10-12(5-8-26)11-25(15)22-14/h9-11,13,26H,2-8H2,1H3,(H,21,28)
• InChIKey: LQCHGUHDQUXLAU-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-4-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-4-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-4-yl)-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 10.509676
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.1752045
• LogD (pH = 7.4): 0.1748969
• Log P: 0.17520878
• 摩尔折射率: 112.3934 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

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.63
• LOG S: -2.78
• 极化表面积: 121.41 Å^2
• 可自由旋转的化学键: 5