5-[2-(4-chlorophenyl)-2-hydroxyacetyl]-N-cyclopropyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase编号: 658231
• 分子式: C18H19ClN4O3
• 平均质量: 374.82146
• 单一同位素质量: 374.11456817
• SMILES: c1(nn2c(c1)CN(C(=O)C(c1ccc(cc1)Cl)O)CC2)C(=O)NC1CC1
• Canonical SMILES: Clc1ccc(cc1)C(C(=O)N1CCn2c(C1)cc(n2)C(=O)NC1CC1)O
• InChI: InChI=1S/C18H19ClN4O3/c19-12-3-1-11(2-4-12)16(24)18(26)22-7-8-23-14(10-22)9-15(21-23)17(25)20-13-5-6-13/h1-4,9,13,16,24H,5-8,10H2,(H,20,25)
• InChIKey: OLHJGNSWOCJAKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(4-chlorophenyl)-2-hydroxyacetyl]-N-cyclopropyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• IUPAC传统名: 5-[2-(4-chlorophenyl)-2-hydroxyacetyl]-N-cyclopropyl-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• 别名: 5-[(4-chlorophenyl)(hydroxy)acetyl]-N-cyclopropyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.401661
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.9668294
• LogD (pH = 7.4): 0.9668261
• Log P: 0.96683043
• 摩尔折射率: 107.363 cm^3
• 极化性: 36.6233 Å^3
• 极化表面积: 87.46 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: 4
• 质子供体: 2
• Log P: 1.92
• LOG S: -3.57
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 4