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

• ChemBase编号: 863749
• 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)COc1cc(F)ccc1)C(=O)NC(c1cnccc1)CC
• Canonical SMILES: CCC(c1cccnc1)NC(=O)c1n[nH]c(c1)COc1cccc(c1)F
• InChI: InChI=1S/C19H19FN4O2/c1-2-17(13-5-4-8-21-11-13)22-19(25)18-10-15(23-24-18)12-26-16-7-3-6-14(20)9-16/h3-11,17H,2,12H2,1H3,(H,22,25)(H,23,24)
• InChIKey: HKRNTDUUESJNBN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.104751
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.744096
• LogD (pH = 7.4): 2.8037837
• Log P: 2.8129995
• 摩尔折射率: 95.9167 cm^3
• 极化性: 35.99196 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: 1.57
• LOG S: -1.82
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 7