ethyl 3-({1-[4-(3-fluoro-4-methoxyphenyl)pyrimidin-2-yl]-5-methyl-1H-pyrazol-4-yl}formamido)propanoate

• ChemBase编号: 638906
• 分子式: C21H22FN5O4
• 平均质量: 427.4288832
• 单一同位素质量: 427.16558243
• SMILES: n1(c(c(cn1)C(=O)NCCC(=O)OCC)C)c1nc(c2cc(c(cc2)OC)F)ccn1
• Canonical SMILES: CCOC(=O)CCNC(=O)c1cnn(c1C)c1nccc(n1)c1ccc(c(c1)F)OC
• InChI: InChI=1S/C21H22FN5O4/c1-4-31-19(28)8-10-23-20(29)15-12-25-27(13(15)2)21-24-9-7-17(26-21)14-5-6-18(30-3)16(22)11-14/h5-7,9,11-12H,4,8,10H2,1-3H3,(H,23,29)
• InChIKey: RGPBDHIEOXEBND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-({1-[4-(3-fluoro-4-methoxyphenyl)pyrimidin-2-yl]-5-methyl-1H-pyrazol-4-yl}formamido)propanoate
• IUPAC传统名: ethyl 3-({1-[4-(3-fluoro-4-methoxyphenyl)pyrimidin-2-yl]-5-methylpyrazol-4-yl}formamido)propanoate
• 别名: ethyl N-({1-[4-(3-fluoro-4-methoxyphenyl)-2-pyrimidinyl]-5-methyl-1H-pyrazol-4-yl}carbonyl)-beta-alaninate

理论计算性质

JChem

• Acid pKa: 13.58379
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.3240128
• LogD (pH = 7.4): 2.3240218
• Log P: 2.324022
• 摩尔折射率: 111.9003 cm^3
• 极化性: 42.716946 Å^3
• 极化表面积: 108.23 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 2.5
• LOG S: -5.87
• 极化表面积: 108.23 Å^2
• 可自由旋转的化学键: 6