4-chloro-N-[3-(4-ethoxyphenyl)propyl]-1,5-dimethyl-1H-pyrazole-3-carboxamide

• ChemBase编号: 525048
• 分子式: C17H22ClN3O2
• 平均质量: 335.82848
• 单一同位素质量: 335.14005464
• SMILES: c1(nn(c(c1Cl)C)C)C(=O)NCCCc1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)CCCNC(=O)c1nn(c(c1Cl)C)C
• InChI: InChI=1S/C17H22ClN3O2/c1-4-23-14-9-7-13(8-10-14)6-5-11-19-17(22)16-15(18)12(2)21(3)20-16/h7-10H,4-6,11H2,1-3H3,(H,19,22)
• InChIKey: LEVJCSHFQNIYJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-N-[3-(4-ethoxyphenyl)propyl]-1,5-dimethyl-1H-pyrazole-3-carboxamide
• IUPAC传统名: 4-chloro-N-[3-(4-ethoxyphenyl)propyl]-1,5-dimethylpyrazole-3-carboxamide
• 别名: 4-chloro-N-[3-(4-ethoxyphenyl)propyl]-1,5-dimethyl-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.925964
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3217175
• LogD (pH = 7.4): 3.321717
• Log P: 3.3217182
• 摩尔折射率: 103.6994 cm^3
• 极化性: 34.90887 Å^3
• 极化表面积: 56.15 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: 2.66
• LOG S: -3.92
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 7