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

• ChemBase编号: 543499
• 分子式: C22H19FN6O2
• 平均质量: 418.4236632
• 单一同位素质量: 418.1553521
• SMILES: n1(c(c(cn1)C(=O)NCc1ccncc1)COC)c1nc(c2c(F)cccc2)ccn1
• Canonical SMILES: COCc1c(cnn1c1nccc(n1)c1ccccc1F)C(=O)NCc1ccncc1
• InChI: InChI=1S/C22H19FN6O2/c1-31-14-20-17(21(30)26-12-15-6-9-24-10-7-15)13-27-29(20)22-25-11-8-19(28-22)16-4-2-3-5-18(16)23/h2-11,13H,12,14H2,1H3,(H,26,30)
• InChIKey: BHOYKKUWHQESKV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.974938
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.2573268
• LogD (pH = 7.4): 2.3653905
• Log P: 2.3670125
• 摩尔折射率: 113.886 cm^3
• 极化性: 43.320274 Å^3
• 极化表面积: 94.82 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: 1.72
• LOG S: -5.06
• 极化表面积: 94.82 Å^2
• 可自由旋转的化学键: 6