5-(3-methoxyphenoxymethyl)-N-(oxan-4-ylmethyl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 512178
• 分子式: C18H23N3O4
• 平均质量: 345.39292
• 单一同位素质量: 345.16885623
• SMILES: c1(n[nH]c(c1)COc1cc(OC)ccc1)C(=O)NCC1CCOCC1
• Canonical SMILES: COc1cccc(c1)OCc1[nH]nc(c1)C(=O)NCC1CCOCC1
• InChI: InChI=1S/C18H23N3O4/c1-23-15-3-2-4-16(10-15)25-12-14-9-17(21-20-14)18(22)19-11-13-5-7-24-8-6-13/h2-4,9-10,13H,5-8,11-12H2,1H3,(H,19,22)(H,20,21)
• InChIKey: VGVZIIBCQJDVBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-methoxyphenoxymethyl)-N-(oxan-4-ylmethyl)-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-(3-methoxyphenoxymethyl)-N-(oxan-4-ylmethyl)-1H-pyrazole-3-carboxamide
• 别名: 5-[(3-methoxyphenoxy)methyl]-N-(tetrahydro-2H-pyran-4-ylmethyl)-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.114102
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.4884107
• LogD (pH = 7.4): 1.4804116
• Log P: 1.488515
• 摩尔折射率: 94.0585 cm^3
• 极化性: 35.65441 Å^3
• 极化表面积: 85.47 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: 5
• 质子供体: 2
• Log P: 1.85
• LOG S: -4.29
• 极化表面积: 85.47 Å^2
• 可自由旋转的化学键: 6