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

• ChemBase编号: 361298
• 分子式: C22H20FN5O3
• 平均质量: 421.4243032
• 单一同位素质量: 421.15501775
• SMILES: c1(c(n(c2nc(c3c(F)cccc3)ccn2)nc1)c1occc1)C(=O)N(CCO)CC
• Canonical SMILES: OCCN(C(=O)c1cnn(c1c1ccco1)c1nccc(n1)c1ccccc1F)CC
• InChI: InChI=1S/C22H20FN5O3/c1-2-27(11-12-29)21(30)16-14-25-28(20(16)19-8-5-13-31-19)22-24-10-9-18(26-22)15-6-3-4-7-17(15)23/h3-10,13-14,29H,2,11-12H2,1H3
• InChIKey: IRMYQAUBYKNVEP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.573658
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5822883
• LogD (pH = 7.4): 2.582289
• Log P: 2.5822892
• 摩尔折射率: 113.3279 cm^3
• 极化性: 44.217125 Å^3
• 极化表面积: 97.28 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: 7
• 质子供体: 1
• Log P: 3.08
• LOG S: -4.73
• 极化表面积: 97.28 Å^2
• 可自由旋转的化学键: 6