5-(2-chloro-4-methoxyphenoxymethyl)-N,N-dimethyl-1H-pyrazole-3-carboxamide

• ChemBase编号: 468023
• 分子式: C14H16ClN3O3
• 平均质量: 309.74814
• 单一同位素质量: 309.08801907
• SMILES: c1(n[nH]c(c1)COc1c(cc(cc1)OC)Cl)C(=O)N(C)C
• Canonical SMILES: COc1ccc(c(c1)Cl)OCc1[nH]nc(c1)C(=O)N(C)C
• InChI: InChI=1S/C14H16ClN3O3/c1-18(2)14(19)12-6-9(16-17-12)8-21-13-5-4-10(20-3)7-11(13)15/h4-7H,8H2,1-3H3,(H,16,17)
• InChIKey: ODSGNSZKQAVXND-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.092768
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8944368
• LogD (pH = 7.4): 1.8935903
• Log P: 1.894449
• 摩尔折射率: 80.4665 cm^3
• 极化性: 30.253231 Å^3
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.67
• LOG S: -3.65
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 4