5-(3-fluorophenoxymethyl)-N-(2-hydroxyethyl)-N-methyl-1H-pyrazole-3-carboxamide

• ChemBase编号: 545255
• 分子式: C14H16FN3O3
• 平均质量: 293.2935432
• 单一同位素质量: 293.11756961
• SMILES: c1(n[nH]c(c1)COc1cc(F)ccc1)C(=O)N(CCO)C
• Canonical SMILES: OCCN(C(=O)c1n[nH]c(c1)COc1cccc(c1)F)C
• InChI: InChI=1S/C14H16FN3O3/c1-18(5-6-19)14(20)13-8-11(16-17-13)9-21-12-4-2-3-10(15)7-12/h2-4,7-8,19H,5-6,9H2,1H3,(H,16,17)
• InChIKey: WXWVADZRUVSVPT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.086059
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.90066326
• LogD (pH = 7.4): 0.89980346
• Log P: 0.9006755
• 摩尔折射率: 75.7072 cm^3
• 极化性: 28.001135 Å^3
• 极化表面积: 78.45 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: -0.62
• LOG S: -2.12
• 极化表面积: 78.45 Å^2
• 可自由旋转的化学键: 6