3-(1-{2,7-dimethylpyrazolo[1,5-a]pyrimidine-5-carbonyl}piperidin-4-yl)-4-ethyl-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 326109
• 分子式: C18H23N7O2
• 平均质量: 369.42092
• 单一同位素质量: 369.19132301
• SMILES: c12n(nc(c2)C)c(cc(n1)C(=O)N1CCC(c2n(c(=O)[nH]n2)CC)CC1)C
• Canonical SMILES: CCn1c(=O)[nH]nc1C1CCN(CC1)C(=O)c1cc(C)n2c(n1)cc(n2)C
• InChI: InChI=1S/C18H23N7O2/c1-4-24-16(20-21-18(24)27)13-5-7-23(8-6-13)17(26)14-10-12(3)25-15(19-14)9-11(2)22-25/h9-10,13H,4-8H2,1-3H3,(H,21,27)
• InChIKey: LJPOJVYRKHCCCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{2,7-dimethylpyrazolo[1,5-a]pyrimidine-5-carbonyl}piperidin-4-yl)-4-ethyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-(1-{2,7-dimethylpyrazolo[1,5-a]pyrimidine-5-carbonyl}piperidin-4-yl)-4-ethyl-2H-1,2,4-triazol-3-one
• 别名: 5-{1-[(2,7-dimethylpyrazolo[1,5-a]pyrimidin-5-yl)carbonyl]piperidin-4-yl}-4-ethyl-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: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.98463607
• LogD (pH = 7.4): 0.9845146
• Log P: 0.9848288
• 摩尔折射率: 110.5637 cm^3
• 极化性: 37.01831 Å^3
• 极化表面积: 95.2 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.93
• LOG S: -2.69
• 极化表面积: 101.18 Å^2
• 可自由旋转的化学键: 3