5-[3-(4-fluorophenoxymethyl)-1-(2-hydroxybutyl)-1H-1,2,4-triazol-5-yl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 467935
• 分子式: C17H18FN5O4
• 平均质量: 375.3543232
• 单一同位素质量: 375.1342823
• SMILES: c1(c2c(=O)[nH]c(=O)[nH]c2)n(nc(n1)COc1ccc(F)cc1)CC(O)CC
• Canonical SMILES: CCC(Cn1nc(nc1c1c[nH]c(=O)[nH]c1=O)COc1ccc(cc1)F)O
• InChI: InChI=1S/C17H18FN5O4/c1-2-11(24)8-23-15(13-7-19-17(26)21-16(13)25)20-14(22-23)9-27-12-5-3-10(18)4-6-12/h3-7,11,24H,2,8-9H2,1H3,(H2,19,21,25,26)
• InChIKey: RYWHPLDYCSYHOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(4-fluorophenoxymethyl)-1-(2-hydroxybutyl)-1H-1,2,4-triazol-5-yl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-[5-(4-fluorophenoxymethyl)-2-(2-hydroxybutyl)-1,2,4-triazol-3-yl]-1,3-dihydropyrimidine-2,4-dione
• 别名: 5-[3-[(4-fluorophenoxy)methyl]-1-(2-hydroxybutyl)-1H-1,2,4-triazol-5-yl]pyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 9.528116
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 1.653902
• LogD (pH = 7.4): 1.6507488
• Log P: 1.6539425
• 摩尔折射率: 104.0141 cm^3
• 极化性: 35.00428 Å^3
• 极化表面积: 118.37 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 1.03
• LOG S: -2.82
• 极化表面积: 125.89 Å^2
• 可自由旋转的化学键: 7