N-{1-[1-(3-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}-2-methoxypyrimidine-5-carboxamide

• ChemBase编号: 546643
• 分子式: C18H18FN5O2
• 平均质量: 355.3662232
• 单一同位素质量: 355.14445306
• SMILES: n1(c(c(cn1)C(NC(=O)c1cnc(nc1)OC)C)C)c1cc(F)ccc1
• Canonical SMILES: COc1ncc(cn1)C(=O)NC(c1cnn(c1C)c1cccc(c1)F)C
• InChI: InChI=1S/C18H18FN5O2/c1-11(23-17(25)13-8-20-18(26-3)21-9-13)16-10-22-24(12(16)2)15-6-4-5-14(19)7-15/h4-11H,1-3H3,(H,23,25)
• InChIKey: PAWHOVZGSFSUTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-(3-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}-2-methoxypyrimidine-5-carboxamide
• IUPAC传统名: N-{1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethyl}-2-methoxypyrimidine-5-carboxamide
• 别名: N-{1-[1-(3-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}-2-methoxypyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.219997
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2142022
• LogD (pH = 7.4): 2.2142947
• Log P: 2.2142966
• 摩尔折射率: 95.8658 cm^3
• 极化性: 35.714657 Å^3
• 极化表面积: 81.93 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: 2.24
• LOG S: -3.7
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 5