5-(2,4-difluorophenoxymethyl)-N-(2-oxopiperidin-3-yl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 706187
• 分子式: C16H16F2N4O3
• 平均质量: 350.3200464
• 单一同位素质量: 350.11904683
• SMILES: c1(n[nH]c(c1)COc1c(cc(cc1)F)F)C(=O)NC1C(=O)NCCC1
• Canonical SMILES: O=C1NCCCC1NC(=O)c1n[nH]c(c1)COc1ccc(cc1F)F
• InChI: InChI=1S/C16H16F2N4O3/c17-9-3-4-14(11(18)6-9)25-8-10-7-13(22-21-10)16(24)20-12-2-1-5-19-15(12)23/h3-4,6-7,12H,1-2,5,8H2,(H,19,23)(H,20,24)(H,21,22)
• InChIKey: HLNGRAMPDFQDNL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 96.11 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 9.10011
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.0221663
• LogD (pH = 7.4): 1.0139078
• Log P: 1.0222739
• 摩尔折射率: 84.8244 cm^3
• 极化性: 31.356232 Å^3

Provided by Chembridge

• 极化表面积: 96.11 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 3
• Log P: -1.37
• LOG S: -1.89