1-{2-[1-(4-fluorophenyl)-3-(oxolan-3-yl)-1H-1,2,4-triazol-5-yl]ethyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 380567
• 分子式: C18H18FN5O3
• 平均质量: 371.3656232
• 单一同位素质量: 371.13936768
• SMILES: n1n(c(nc1C1COCC1)CCn1c(=O)[nH]c(=O)cc1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)n1nc(nc1CCn1ccc(=O)[nH]c1=O)C1COCC1
• InChI: InChI=1S/C18H18FN5O3/c19-13-1-3-14(4-2-13)24-15(20-17(22-24)12-7-10-27-11-12)5-8-23-9-6-16(25)21-18(23)26/h1-4,6,9,12H,5,7-8,10-11H2,(H,21,25,26)
• InChIKey: WJKRRXXGXCRBIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[1-(4-fluorophenyl)-3-(oxolan-3-yl)-1H-1,2,4-triazol-5-yl]ethyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 1-{2-[2-(4-fluorophenyl)-5-(oxolan-3-yl)-1,2,4-triazol-3-yl]ethyl}-3H-pyrimidine-2,4-dione
• 别名: 1-{2-[1-(4-fluorophenyl)-3-(tetrahydrofuran-3-yl)-1H-1,2,4-triazol-5-yl]ethyl}pyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 9.762108
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7764333
• LogD (pH = 7.4): 1.7746091
• Log P: 1.7764755
• 摩尔折射率: 95.8773 cm^3
• 极化性: 36.023357 Å^3
• 极化表面积: 89.35 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: 5
• 质子供体: 1
• Log P: 0.55
• LOG S: -2.38
• 极化表面积: 94.8 Å^2
• 可自由旋转的化学键: 5