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

• ChemBase编号: 686949
• 分子式: C19H20FN5O2
• 平均质量: 369.3928032
• 单一同位素质量: 369.16010313
• SMILES: n1n(c(nc1C1CCCC1)CCn1c(=O)[nH]c(=O)cc1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)n1nc(nc1CCn1ccc(=O)[nH]c1=O)C1CCCC1
• InChI: InChI=1S/C19H20FN5O2/c20-14-5-7-15(8-6-14)25-16(21-18(23-25)13-3-1-2-4-13)9-11-24-12-10-17(26)22-19(24)27/h5-8,10,12-13H,1-4,9,11H2,(H,22,26,27)
• InChIKey: HDUUSSLYBFDIGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[3-cyclopentyl-1-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]ethyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 1-{2-[5-cyclopentyl-2-(4-fluorophenyl)-1,2,4-triazol-3-yl]ethyl}-3H-pyrimidine-2,4-dione
• 别名: 1-{2-[3-cyclopentyl-1-(4-fluorophenyl)-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: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3021526
• LogD (pH = 7.4): 3.300332
• Log P: 3.3021986
• 摩尔折射率: 98.4828 cm^3
• 极化性: 37.121338 Å^3
• 极化表面积: 80.12 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: 4
• 质子供体: 1
• Log P: 2.27
• LOG S: -3.83
• 极化表面积: 85.57 Å^2
• 可自由旋转的化学键: 5