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

• ChemBase编号: 387905
• 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)N(CCc1ccncc1)C
• Canonical SMILES: O=C(c1n[nH]c(c1)COc1ccccc1F)N(CCc1ccncc1)C
• InChI: InChI=1S/C19H19FN4O2/c1-24(11-8-14-6-9-21-10-7-14)19(25)17-12-15(22-23-17)13-26-18-5-3-2-4-16(18)20/h2-7,9-10,12H,8,11,13H2,1H3,(H,22,23)
• InChIKey: HXNZLPWEAWEITJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.0880785
• 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: 35.99437 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: 0.61
• LOG S: -1.0
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 7