2-(4-fluorophenoxymethyl)-4-hydroxy-N-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}pyrimidine-5-carboxamide

• ChemBase编号: 784356
• 分子式: C18H17FN6O3
• 平均质量: 384.3643832
• 单一同位素质量: 384.13461665
• SMILES: n12c(nnc1CCC2)CNC(=O)c1c(nc(nc1)COc1ccc(F)cc1)O
• Canonical SMILES: Fc1ccc(cc1)OCc1ncc(c(n1)O)C(=O)NCc1nnc2n1CCC2
• InChI: InChI=1S/C18H17FN6O3/c19-11-3-5-12(6-4-11)28-10-14-20-8-13(18(27)22-14)17(26)21-9-16-24-23-15-2-1-7-25(15)16/h3-6,8H,1-2,7,9-10H2,(H,21,26)(H,20,22,27)
• InChIKey: HHXNRHHWEWZFEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-fluorophenoxymethyl)-4-hydroxy-N-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}pyrimidine-5-carboxamide
• IUPAC传统名: 2-(4-fluorophenoxymethyl)-4-hydroxy-N-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}pyrimidine-5-carboxamide
• 别名: N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-[(4-fluorophenoxy)methyl]-4-hydroxypyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.562018
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.4789002
• LogD (pH = 7.4): 1.478983
• Log P: 1.4792776
• 摩尔折射率: 99.138 cm^3
• 极化性: 35.936096 Å^3
• 极化表面积: 115.05 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: 7
• 质子供体: 2
• Log P: 0.6
• LOG S: -2.52
• 极化表面积: 115.05 Å^2
• 可自由旋转的化学键: 6