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

• ChemBase编号: 414455
• 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)N(CCc1ccncc1)C
• Canonical SMILES: Fc1cccc(c1)OCc1[nH]nc(c1)C(=O)N(CCc1ccncc1)C
• InChI: InChI=1S/C19H19FN4O2/c1-24(10-7-14-5-8-21-9-6-14)19(25)18-12-16(22-23-18)13-26-17-4-2-3-15(20)11-17/h2-6,8-9,11-12H,7,10,13H2,1H3,(H,22,23)
• InChIKey: XHLJMHOAFYBWFT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.088128
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2699347
• LogD (pH = 7.4): 2.3836353
• Log P: 2.3862393
• 摩尔折射率: 96.6256 cm^3
• 极化性: 35.994038 Å^3
• 极化表面积: 71.11 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: 1
• Log P: 0.71
• LOG S: -1.09
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 7