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

• ChemBase编号: 422581
• 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)N(Cc1nccs1)C
• Canonical SMILES: COc1cccc(c1)OCc1[nH]nc(c1)C(=O)N(Cc1nccs1)C
• InChI: InChI=1S/C17H18N4O3S/c1-21(10-16-18-6-7-25-16)17(22)15-8-12(19-20-15)11-24-14-5-3-4-13(9-14)23-2/h3-9H,10-11H2,1-2H3,(H,19,20)
• InChIKey: YCOOICGXQTYHBQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.080136
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7466307
• LogD (pH = 7.4): 1.7459502
• Log P: 1.7468367
• 摩尔折射率: 94.8097 cm^3
• 极化性: 35.72004 Å^3
• 极化表面积: 80.34 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: 1
• Log P: 0.73
• LOG S: -2.44
• 极化表面积: 80.34 Å^2
• 可自由旋转的化学键: 7