N-[(5-chloro-2-ethoxyphenyl)methyl]-N-methyl-3-propyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 648266
• 分子式: C17H22ClN3O2
• 平均质量: 335.82848
• 单一同位素质量: 335.14005464
• SMILES: c1(C(=O)N(Cc2c(ccc(c2)Cl)OCC)C)[nH]nc(c1)CCC
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)N(Cc1cc(Cl)ccc1OCC)C
• InChI: InChI=1S/C17H22ClN3O2/c1-4-6-14-10-15(20-19-14)17(22)21(3)11-12-9-13(18)7-8-16(12)23-5-2/h7-10H,4-6,11H2,1-3H3,(H,19,20)
• InChIKey: QIANRNZHFIGBBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-chloro-2-ethoxyphenyl)methyl]-N-methyl-3-propyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[(5-chloro-2-ethoxyphenyl)methyl]-N-methyl-5-propyl-2H-pyrazole-3-carboxamide
• 别名: N-(5-chloro-2-ethoxybenzyl)-N-methyl-3-propyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.767783
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2994077
• LogD (pH = 7.4): 3.2977383
• Log P: 3.2995524
• 摩尔折射率: 92.9433 cm^3
• 极化性: 34.932186 Å^3
• 极化表面积: 58.22 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: 3
• 质子供体: 1
• Log P: 2.77
• LOG S: -4.01
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 7