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

• ChemBase编号: 745962
• 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)COc1c(F)cccc1)C(=O)N(CCO)C
• Canonical SMILES: OCCN(C(=O)c1n[nH]c(c1)COc1ccccc1F)C
• InChI: InChI=1S/C14H16FN3O3/c1-18(6-7-19)14(20)12-8-10(16-17-12)9-21-13-5-3-2-4-11(13)15/h2-5,8,19H,6-7,9H2,1H3,(H,16,17)
• InChIKey: IPAAVBGLTVMMIE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.08601
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.9006632
• LogD (pH = 7.4): 0.89980334
• Log P: 0.9006755
• 摩尔折射率: 75.7072 cm^3
• 极化性: 28.001455 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: -0.72
• LOG S: -2.03
• 极化表面积: 78.45 Å^2
• 可自由旋转的化学键: 6