3-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-N-{1-[1-(3-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}propanamide

• ChemBase编号: 840207
• 分子式: C19H20FN5O3
• 平均质量: 385.3922032
• 单一同位素质量: 385.15501775
• SMILES: n1(c(c(cn1)C(NC(=O)CCn1c(=O)[nH]c(=O)cc1)C)C)c1cc(F)ccc1
• Canonical SMILES: O=C(NC(c1cnn(c1C)c1cccc(c1)F)C)CCn1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C19H20FN5O3/c1-12(22-17(26)6-8-24-9-7-18(27)23-19(24)28)16-11-21-25(13(16)2)15-5-3-4-14(20)10-15/h3-5,7,9-12H,6,8H2,1-2H3,(H,22,26)(H,23,27,28)
• InChIKey: JFLFZRPGKWXAGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-N-{1-[1-(3-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}propanamide
• IUPAC传统名: 3-(2,4-dioxo-3H-pyrimidin-1-yl)-N-{1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethyl}propanamide
• 别名: 3-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-N-{1-[1-(3-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}propanamide

理论计算性质

JChem

• Acid pKa: 9.762025
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0691271
• LogD (pH = 7.4): 1.067382
• Log P: 1.0692445
• 摩尔折射率: 101.1281 cm^3
• 极化性: 38.12583 Å^3
• 极化表面积: 96.33 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: 4
• 质子供体: 2
• Log P: 0.39
• LOG S: -2.34
• 极化表面积: 101.78 Å^2
• 可自由旋转的化学键: 6