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

• ChemBase编号: 478834
• 分子式: C21H18FN5O2
• 平均质量: 391.3983232
• 单一同位素质量: 391.14445306
• SMILES: n1(c(c(cn1)C(=O)NCc1ccc(F)cc1)C)c1nc(c2oc(cc2)C)ccn1
• Canonical SMILES: Fc1ccc(cc1)CNC(=O)c1cnn(c1C)c1nccc(n1)c1ccc(o1)C
• InChI: InChI=1S/C21H18FN5O2/c1-13-3-8-19(29-13)18-9-10-23-21(26-18)27-14(2)17(12-25-27)20(28)24-11-15-4-6-16(22)7-5-15/h3-10,12H,11H2,1-2H3,(H,24,28)
• InChIKey: DTDOUDGSDCZMHK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.566215
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2482672
• LogD (pH = 7.4): 3.248276
• Log P: 3.2482765
• 摩尔折射率: 107.2886 cm^3
• 极化性: 40.25221 Å^3
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.6
• LOG S: -6.7
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 5