5-(2,4-difluorophenoxymethyl)-N-(pyrimidin-4-ylmethyl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 624162
• 分子式: C16H13F2N5O2
• 平均质量: 345.3035264
• 单一同位素质量: 345.10373112
• SMILES: c1(n[nH]c(c1)COc1c(cc(cc1)F)F)C(=O)NCc1ncncc1
• Canonical SMILES: Fc1ccc(c(c1)F)OCc1[nH]nc(c1)C(=O)NCc1ccncn1
• InChI: InChI=1S/C16H13F2N5O2/c17-10-1-2-15(13(18)5-10)25-8-12-6-14(23-22-12)16(24)20-7-11-3-4-19-9-21-11/h1-6,9H,7-8H2,(H,20,24)(H,22,23)
• InChIKey: MKMRKMMOINGFPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2,4-difluorophenoxymethyl)-N-(pyrimidin-4-ylmethyl)-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-(2,4-difluorophenoxymethyl)-N-(pyrimidin-4-ylmethyl)-1H-pyrazole-3-carboxamide
• 别名: 5-[(2,4-difluorophenoxy)methyl]-N-(4-pyrimidinylmethyl)-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.106979
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.392109
• LogD (pH = 7.4): 1.3840016
• Log P: 1.392238
• 摩尔折射率: 85.4893 cm^3
• 极化性: 31.253262 Å^3
• 极化表面积: 92.79 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.3
• LOG S: -4.95
• 极化表面积: 92.79 Å^2
• 可自由旋转的化学键: 6