5-(2-fluorophenoxymethyl)-N-[1-(pyridin-4-yl)propyl]-1H-pyrazole-3-carboxamide

• ChemBase编号: 391297
• 分子式: C19H19FN4O2
• 平均质量: 354.3781632
• 单一同位素质量: 354.14920409
• SMILES: c1(n[nH]c(c1)COc1c(F)cccc1)C(=O)NC(c1ccncc1)CC
• Canonical SMILES: CCC(c1ccncc1)NC(=O)c1n[nH]c(c1)COc1ccccc1F
• InChI: InChI=1S/C19H19FN4O2/c1-2-16(13-7-9-21-10-8-13)22-19(25)17-11-14(23-24-17)12-26-18-6-4-3-5-15(18)20/h3-11,16H,2,12H2,1H3,(H,22,25)(H,23,24)
• InChIKey: COMVNYXNJSFTOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-fluorophenoxymethyl)-N-[1-(pyridin-4-yl)propyl]-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-(2-fluorophenoxymethyl)-N-[1-(pyridin-4-yl)propyl]-1H-pyrazole-3-carboxamide
• 别名: 5-[(2-fluorophenoxy)methyl]-N-[1-(4-pyridinyl)propyl]-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.104754
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.704716
• LogD (pH = 7.4): 2.8031569
• Log P: 2.8129995
• 摩尔折射率: 95.9167 cm^3
• 极化性: 35.99202 Å^3
• 极化表面积: 79.9 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: 4
• 质子供体: 2
• Log P: 2.91
• LOG S: -5.24
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 6