5-(2-chloro-4-methoxyphenoxymethyl)-N-methyl-N-(thiophen-2-ylmethyl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 486102
• 分子式: C18H18ClN3O3S
• 平均质量: 391.87182
• 单一同位素质量: 391.07574013
• SMILES: c1(n[nH]c(c1)COc1c(cc(cc1)OC)Cl)C(=O)N(Cc1sccc1)C
• Canonical SMILES: COc1ccc(c(c1)Cl)OCc1[nH]nc(c1)C(=O)N(Cc1cccs1)C
• InChI: InChI=1S/C18H18ClN3O3S/c1-22(10-14-4-3-7-26-14)18(23)16-8-12(20-21-16)11-25-17-6-5-13(24-2)9-15(17)19/h3-9H,10-11H2,1-2H3,(H,20,21)
• InChIKey: SKQFVFMUIJYFAE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 38.498333 Å^3
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 10.081799
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5317912
• LogD (pH = 7.4): 3.530923
• Log P: 3.5318034
• 摩尔折射率: 101.969 cm^3

Provided by Chembridge

• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1
• Log P: 3.51
• LOG S: -4.83