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

• ChemBase编号: 823036
• 分子式: C24H22FN5O3
• 平均质量: 447.4615832
• 单一同位素质量: 447.17066781
• SMILES: n1(c(c(cn1)C(=O)NCc1c(F)cccc1)COC)c1nc(c2c(OC)cccc2)ccn1
• Canonical SMILES: COCc1c(cnn1c1nccc(n1)c1ccccc1OC)C(=O)NCc1ccccc1F
• InChI: InChI=1S/C24H22FN5O3/c1-32-15-21-18(23(31)27-13-16-7-3-5-9-19(16)25)14-28-30(21)24-26-12-11-20(29-24)17-8-4-6-10-22(17)33-2/h3-12,14H,13,15H2,1-2H3,(H,27,31)
• InChIKey: COJUTKFEUODCTI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.915316
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.427012
• LogD (pH = 7.4): 3.4270124
• Log P: 3.4270136
• 摩尔折射率: 122.5061 cm^3
• 极化性: 46.731365 Å^3
• 极化表面积: 91.16 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.7
• LOG S: -5.7
• 极化表面积: 91.16 Å^2
• 可自由旋转的化学键: 6