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

• ChemBase编号: 580106
• 分子式: C23H24FN5O4
• 平均质量: 453.4661632
• 单一同位素质量: 453.18123249
• SMILES: n1(c(c(cn1)C(=O)NCCC(=O)OCC)C1CC1)c1nc(c2cc(c(cc2)OC)F)ccn1
• Canonical SMILES: CCOC(=O)CCNC(=O)c1cnn(c1C1CC1)c1nccc(n1)c1ccc(c(c1)F)OC
• InChI: InChI=1S/C23H24FN5O4/c1-3-33-20(30)9-11-25-22(31)16-13-27-29(21(16)14-4-5-14)23-26-10-8-18(28-23)15-6-7-19(32-2)17(24)12-15/h6-8,10,12-14H,3-5,9,11H2,1-2H3,(H,25,31)
• InChIKey: WHXMPTWWFNWTRY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.484584
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.7477844
• LogD (pH = 7.4): 2.747791
• Log P: 2.7477913
• 摩尔折射率: 119.0937 cm^3
• 极化性: 45.66405 Å^3
• 极化表面积: 108.23 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 2.64
• LOG S: -6.65
• 极化表面积: 108.23 Å^2
• 可自由旋转的化学键: 7