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

• ChemBase编号: 430434
• 分子式: C23H20FN5O2
• 平均质量: 417.4356032
• 单一同位素质量: 417.16010313
• SMILES: n1(c(c(cn1)C(=O)NCc1c(F)cccc1)C)c1nc(c2c(OC)cccc2)ccn1
• Canonical SMILES: COc1ccccc1c1ccnc(n1)n1ncc(c1C)C(=O)NCc1ccccc1F
• InChI: InChI=1S/C23H20FN5O2/c1-15-18(22(30)26-13-16-7-3-5-9-19(16)24)14-27-29(15)23-25-12-11-20(28-23)17-8-4-6-10-21(17)31-2/h3-12,14H,13H2,1-2H3,(H,26,30)
• InChIKey: BUPMYDGRUCDISG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.830788
• LogD (pH = 7.4): 3.8307967
• Log P: 3.8307972
• 摩尔折射率: 116.2112 cm^3
• 极化性: 44.114597 Å^3
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 13.463019

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.19
• LOG S: -6.19
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 5