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

• ChemBase编号: 617961
• 分子式: C19H18FN3O3
• 平均质量: 355.3629232
• 单一同位素质量: 355.13321967
• SMILES: c1(n[nH]c(c1)COc1c(F)cccc1)C(=O)N(Cc1cc(O)ccc1)C
• Canonical SMILES: Oc1cccc(c1)CN(C(=O)c1n[nH]c(c1)COc1ccccc1F)C
• InChI: InChI=1S/C19H18FN3O3/c1-23(11-13-5-4-6-15(24)9-13)19(25)17-10-14(21-22-17)12-26-18-8-3-2-7-16(18)20/h2-10,24H,11-12H2,1H3,(H,21,22)
• InChIKey: XMRVRSDNJWDUOU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.33017
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.0116205
• LogD (pH = 7.4): 3.0066526
• Log P: 3.0116854
• 摩尔折射率: 96.0084 cm^3
• 极化性: 35.665714 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: 0.95
• LOG S: -2.02
• 极化表面积: 78.45 Å^2
• 可自由旋转的化学键: 6