2-(4-fluorophenoxymethyl)-4-hydroxy-N-(4,5,6,7-tetrahydro-1H-indazol-5-yl)pyrimidine-5-carboxamide

• ChemBase编号: 714096
• 分子式: C19H18FN5O3
• 平均质量: 383.3763232
• 单一同位素质量: 383.13936768
• SMILES: c1(C(=O)NC2Cc3c([nH]nc3)CC2)c(nc(nc1)COc1ccc(F)cc1)O
• Canonical SMILES: Fc1ccc(cc1)OCc1ncc(c(n1)O)C(=O)NC1CCc2c(C1)cn[nH]2
• InChI: InChI=1S/C19H18FN5O3/c20-12-1-4-14(5-2-12)28-10-17-21-9-15(19(27)24-17)18(26)23-13-3-6-16-11(7-13)8-22-25-16/h1-2,4-5,8-9,13H,3,6-7,10H2,(H,22,25)(H,23,26)(H,21,24,27)
• InChIKey: ZLDSIHNESBOZGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-fluorophenoxymethyl)-4-hydroxy-N-(4,5,6,7-tetrahydro-1H-indazol-5-yl)pyrimidine-5-carboxamide
• IUPAC传统名: 2-(4-fluorophenoxymethyl)-4-hydroxy-N-(4,5,6,7-tetrahydro-1H-indazol-5-yl)pyrimidine-5-carboxamide
• 别名: 2-[(4-fluorophenoxy)methyl]-4-hydroxy-N-(4,5,6,7-tetrahydro-1H-indazol-5-yl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.572327
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 2.749704
• LogD (pH = 7.4): 2.7495375
• Log P: 2.7498221
• 摩尔折射率: 100.462 cm^3
• 极化性: 36.903385 Å^3
• 极化表面积: 113.02 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: 3
• Log P: 2.08
• LOG S: -3.77
• 极化表面积: 113.02 Å^2
• 可自由旋转的化学键: 5