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

• ChemBase编号: 316340
• 分子式: C18H19ClN4O3S
• 平均质量: 406.88646
• 单一同位素质量: 406.08663917
• SMILES: c1(C(=O)N(C(c2nccs2)C)C)n[nH]c(c1)COc1c(cc(cc1)OC)Cl
• Canonical SMILES: COc1ccc(c(c1)Cl)OCc1[nH]nc(c1)C(=O)N(C(c1nccs1)C)C
• InChI: InChI=1S/C18H19ClN4O3S/c1-11(17-20-6-7-27-17)23(2)18(24)15-8-12(21-22-15)10-26-16-5-4-13(25-3)9-14(16)19/h4-9,11H,10H2,1-3H3,(H,21,22)
• InChIKey: GINBNYCZNOTZEW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.076061
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.919466
• LogD (pH = 7.4): 2.9187512
• Log P: 2.9196455
• 摩尔折射率: 104.1084 cm^3
• 极化性: 39.49379 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: 2.52
• LOG S: -4.72
• 极化表面积: 80.34 Å^2
• 可自由旋转的化学键: 6