N-[2-(2-ethoxyphenyl)ethyl]-1-methyl-3-(trimethyl-1H-pyrazol-4-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 737457
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: c1(c2cc(n(n2)C)C(=O)NCCc2c(OCC)cccc2)c(nn(c1C)C)C
• Canonical SMILES: CCOc1ccccc1CCNC(=O)c1cc(nn1C)c1c(C)nn(c1C)C
• InChI: InChI=1S/C21H27N5O2/c1-6-28-19-10-8-7-9-16(19)11-12-22-21(27)18-13-17(24-26(18)5)20-14(2)23-25(4)15(20)3/h7-10,13H,6,11-12H2,1-5H3,(H,22,27)
• InChIKey: NKVWJCHJLGMIOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-ethoxyphenyl)ethyl]-1-methyl-3-(trimethyl-1H-pyrazol-4-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[2-(2-ethoxyphenyl)ethyl]-2-methyl-5-(trimethylpyrazol-4-yl)pyrazole-3-carboxamide
• 别名: N-[2-(2-ethoxyphenyl)ethyl]-1,1',3',5'-tetramethyl-1H,1'H-3,4'-bipyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.648851
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3985353
• LogD (pH = 7.4): 2.3995485
• Log P: 2.3995616
• 摩尔折射率: 132.8022 cm^3
• 极化性: 42.42254 Å^3
• 极化表面积: 73.97 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: 4
• 质子供体: 1
• Log P: 2.05
• LOG S: -3.73
• 极化表面积: 73.97 Å^2
• 可自由旋转的化学键: 7