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

• ChemBase编号: 756756
• 分子式: C21H22FN3O3
• 平均质量: 383.4160832
• 单一同位素质量: 383.1645198
• SMILES: c1(C(=O)N(C(c2c(OC)cccc2)C)C)n[nH]c(c1)COc1c(F)cccc1
• Canonical SMILES: COc1ccccc1C(N(C(=O)c1n[nH]c(c1)COc1ccccc1F)C)C
• InChI: InChI=1S/C21H22FN3O3/c1-14(16-8-4-6-10-19(16)27-3)25(2)21(26)18-12-15(23-24-18)13-28-20-11-7-5-9-17(20)22/h4-12,14H,13H2,1-3H3,(H,23,24)
• InChIKey: FSLYPDVGCVMURO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.078498
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.574142
• LogD (pH = 7.4): 3.573267
• Log P: 3.5741544
• 摩尔折射率: 104.9095 cm^3
• 极化性: 39.40264 Å^3
• 极化表面积: 67.45 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: 3.53
• LOG S: -5.46
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 6