N-[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-1-methyl-3-propyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 711569
• 分子式: C18H25ClN4O
• 平均质量: 348.8703
• 单一同位素质量: 348.17168912
• SMILES: c1(n(nc(c1)CCC)C)C(=O)NCC(c1c(Cl)cccc1)N(C)C
• Canonical SMILES: CCCc1nn(c(c1)C(=O)NCC(c1ccccc1Cl)N(C)C)C
• InChI: InChI=1S/C18H25ClN4O/c1-5-8-13-11-16(23(4)21-13)18(24)20-12-17(22(2)3)14-9-6-7-10-15(14)19/h6-7,9-11,17H,5,8,12H2,1-4H3,(H,20,24)
• InChIKey: JECAUXYQBOPHDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-1-methyl-3-propyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-2-methyl-5-propylpyrazole-3-carboxamide
• 别名: N-[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-1-methyl-3-propyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.418531
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5940071
• LogD (pH = 7.4): 2.9404569
• Log P: 3.0788274
• 摩尔折射率: 109.7401 cm^3
• 极化性: 37.53505 Å^3
• 极化表面积: 50.16 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: 2.62
• LOG S: -3.98
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7