4-{1-ethyl-5-[6-(2-hydroxyethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-1H-1,2,4-triazol-3-yl}benzamide

• ChemBase编号: 420604
• 分子式: C19H19N7O2
• 平均质量: 377.39986
• 单一同位素质量: 377.16002288
• SMILES: c1(c2nc(nn2CC)c2ccc(C(=O)N)cc2)c2n(nc1)cc(cn2)CCO
• Canonical SMILES: OCCc1cnc2n(c1)ncc2c1nc(nn1CC)c1ccc(cc1)C(=O)N
• InChI: InChI=1S/C19H19N7O2/c1-2-25-19(15-10-22-26-11-12(7-8-27)9-21-18(15)26)23-17(24-25)14-5-3-13(4-6-14)16(20)28/h3-6,9-11,27H,2,7-8H2,1H3,(H2,20,28)
• InChIKey: LLFOXPRHZOBTPV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.900003
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.4922919
• LogD (pH = 7.4): 1.4922998
• Log P: 1.4923
• 摩尔折射率: 147.7617 cm^3
• 极化性: 39.54097 Å^3
• 极化表面积: 124.22 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.02
• LOG S: -3.24
• 极化表面积: 124.22 Å^2
• 可自由旋转的化学键: 6