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

• ChemBase编号: 368027
• 分子式: C18H20N4O3S
• 平均质量: 372.4414
• 单一同位素质量: 372.12561152
• SMILES: c1(C(=O)N(C(c2nccs2)C)C)n[nH]c(c1)COc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)OCc1[nH]nc(c1)C(=O)N(C(c1nccs1)C)C
• InChI: InChI=1S/C18H20N4O3S/c1-12(17-19-7-8-26-17)22(2)18(23)16-9-13(20-21-16)11-25-15-6-4-5-14(10-15)24-3/h4-10,12H,11H2,1-3H3,(H,20,21)
• InChIKey: OYCIOMFKZAMZJK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Log P: 2.3156009
• 摩尔折射率: 99.3036 cm^3
• 极化性: 37.55184 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
• Acid pKa: 10.076086
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3154213
• LogD (pH = 7.4): 2.3147066

Provided by Chembridge

• Log P: 1.96
• LOG S: -4.0
• 极化表面积: 80.34 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1