3-(3-fluorophenyl)-N-methyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}-1H-pyrazole-4-carboxamide

• ChemBase编号: 555089
• 分子式: C17H17FN6O
• 平均质量: 340.3548832
• 单一同位素质量: 340.14478741
• SMILES: c1(C(=O)N(Cc2cnc(nc2)NC)C)c(n[nH]c1)c1cc(F)ccc1
• Canonical SMILES: CNc1ncc(cn1)CN(C(=O)c1c[nH]nc1c1cccc(c1)F)C
• InChI: InChI=1S/C17H17FN6O/c1-19-17-20-7-11(8-21-17)10-24(2)16(25)14-9-22-23-15(14)12-4-3-5-13(18)6-12/h3-9H,10H2,1-2H3,(H,22,23)(H,19,20,21)
• InChIKey: JZCQNVHFOWUAHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-fluorophenyl)-N-methyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}-1H-pyrazole-4-carboxamide
• IUPAC传统名: 3-(3-fluorophenyl)-N-methyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}-1H-pyrazole-4-carboxamide
• 别名: 3-(3-fluorophenyl)-N-methyl-N-{[2-(methylamino)-5-pyrimidinyl]methyl}-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 10.54909
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.7020409
• LogD (pH = 7.4): 1.7033999
• Log P: 1.7037268
• 摩尔折射率: 95.0145 cm^3
• 极化性: 35.059853 Å^3
• 极化表面积: 86.8 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: 2
• Log P: 0.36
• LOG S: -1.99
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 5