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

• ChemBase编号: 695531
• 分子式: C17H19F2N3O3
• 平均质量: 351.3478664
• 单一同位素质量: 351.13944792
• SMILES: c1(n[nH]c(c1)COc1c(cc(cc1)F)F)C(=O)NCC1CCOCC1
• Canonical SMILES: Fc1ccc(c(c1)F)OCc1[nH]nc(c1)C(=O)NCC1CCOCC1
• InChI: InChI=1S/C17H19F2N3O3/c18-12-1-2-16(14(19)7-12)25-10-13-8-15(22-21-13)17(23)20-9-11-3-5-24-6-4-11/h1-2,7-8,11H,3-6,9-10H2,(H,20,23)(H,21,22)
• InChIKey: WIWIVPROALODJW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.114054
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9314859
• LogD (pH = 7.4): 1.9234859
• Log P: 1.9315902
• 摩尔折射率: 88.0281 cm^3
• 极化性: 32.605274 Å^3
• 极化表面积: 76.24 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: 4
• 质子供体: 2
• Log P: 2.04
• LOG S: -4.96
• 极化表面积: 76.24 Å^2
• 可自由旋转的化学键: 6