5-(3-methoxyphenoxymethyl)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-1H-pyrazole-3-carboxamide

• ChemBase编号: 635442
• 分子式: C17H18N4O3S
• 平均质量: 358.41482
• 单一同位素质量: 358.10996146
• SMILES: c1(n[nH]c(c1)COc1cc(OC)ccc1)C(=O)NCc1nc(cs1)C
• Canonical SMILES: COc1cccc(c1)OCc1[nH]nc(c1)C(=O)NCc1scc(n1)C
• InChI: InChI=1S/C17H18N4O3S/c1-11-10-25-16(19-11)8-18-17(22)15-6-12(20-21-15)9-24-14-5-3-4-13(7-14)23-2/h3-7,10H,8-9H2,1-2H3,(H,18,22)(H,20,21)
• InChIKey: VAJIOVYKOBXENJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-methoxyphenoxymethyl)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-(3-methoxyphenoxymethyl)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-1H-pyrazole-3-carboxamide
• 别名: 5-[(3-methoxyphenoxy)methyl]-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.106147
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.6542765
• LogD (pH = 7.4): 1.6462772
• Log P: 1.6545308
• 摩尔折射率: 94.5045 cm^3
• 极化性: 35.639324 Å^3
• 极化表面积: 89.13 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: 2.42
• LOG S: -5.14
• 极化表面积: 89.13 Å^2
• 可自由旋转的化学键: 6