5-(3-methoxyphenoxymethyl)-N-(1,2-oxazol-3-ylmethyl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 488071
• 分子式: C16H16N4O4
• 平均质量: 328.32264
• 单一同位素质量: 328.11715501
• SMILES: c1(n[nH]c(c1)COc1cc(OC)ccc1)C(=O)NCc1nocc1
• Canonical SMILES: COc1cccc(c1)OCc1[nH]nc(c1)C(=O)NCc1nocc1
• InChI: InChI=1S/C16H16N4O4/c1-22-13-3-2-4-14(8-13)23-10-12-7-15(19-18-12)16(21)17-9-11-5-6-24-20-11/h2-8H,9-10H2,1H3,(H,17,21)(H,18,19)
• InChIKey: UIIFEXUCPBMCCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-methoxyphenoxymethyl)-N-(1,2-oxazol-3-ylmethyl)-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-(3-methoxyphenoxymethyl)-N-(1,2-oxazol-3-ylmethyl)-1H-pyrazole-3-carboxamide
• 别名: N-(3-isoxazolylmethyl)-5-[(3-methoxyphenoxy)methyl]-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.106948
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.2371125
• LogD (pH = 7.4): 1.228982
• Log P: 1.2372186
• 摩尔折射率: 86.2974 cm^3
• 极化性: 32.105907 Å^3
• 极化表面积: 102.27 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: 6
• 质子供体: 2
• Log P: 1.55
• LOG S: -4.04
• 极化表面积: 102.27 Å^2
• 可自由旋转的化学键: 6