N-[2-(2-fluorophenyl)ethyl]-1-[4-(2-methoxyphenyl)pyrimidin-2-yl]-5-methyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 374060
• 分子式: C24H22FN5O2
• 平均质量: 431.4621832
• 单一同位素质量: 431.17575319
• SMILES: n1(c(c(cn1)C(=O)NCCc1c(F)cccc1)C)c1nc(c2c(OC)cccc2)ccn1
• Canonical SMILES: COc1ccccc1c1ccnc(n1)n1ncc(c1C)C(=O)NCCc1ccccc1F
• InChI: InChI=1S/C24H22FN5O2/c1-16-19(23(31)26-13-11-17-7-3-5-9-20(17)25)15-28-30(16)24-27-14-12-21(29-24)18-8-4-6-10-22(18)32-2/h3-10,12,14-15H,11,13H2,1-2H3,(H,26,31)
• InChIKey: IKURPZMVXXLRRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-fluorophenyl)ethyl]-1-[4-(2-methoxyphenyl)pyrimidin-2-yl]-5-methyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[2-(2-fluorophenyl)ethyl]-1-[4-(2-methoxyphenyl)pyrimidin-2-yl]-5-methylpyrazole-4-carboxamide
• 别名: N-[2-(2-fluorophenyl)ethyl]-1-[4-(2-methoxyphenyl)-2-pyrimidinyl]-5-methyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.586513
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.119449
• LogD (pH = 7.4): 4.119458
• Log P: 4.119458
• 摩尔折射率: 120.9662 cm^3
• 极化性: 45.956474 Å^3
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.32
• LOG S: -6.66
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 6