5-(2-chloro-4-methoxyphenoxymethyl)-N-(pentan-3-yl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 717820
• 分子式: C17H22ClN3O3
• 平均质量: 351.82788
• 单一同位素质量: 351.13496926
• SMILES: c1(n[nH]c(c1)COc1c(cc(cc1)OC)Cl)C(=O)NC(CC)CC
• Canonical SMILES: CCC(NC(=O)c1n[nH]c(c1)COc1ccc(cc1Cl)OC)CC
• InChI: InChI=1S/C17H22ClN3O3/c1-4-11(5-2)19-17(22)15-8-12(20-21-15)10-24-16-7-6-13(23-3)9-14(16)18/h6-9,11H,4-5,10H2,1-3H3,(H,19,22)(H,20,21)
• InChIKey: HFKIEWPNFMLWBN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.110084
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.4890954
• LogD (pH = 7.4): 3.4810226
• Log P: 3.4892006
• 摩尔折射率: 93.7852 cm^3
• 极化性: 35.745514 Å^3
• 极化表面积: 76.24 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.68
• LOG S: -4.05
• 极化表面积: 76.24 Å^2
• 可自由旋转的化学键: 8