5-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-(2-phenoxyethyl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 658967
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: n1(nc(cc1C)C)Cc1cc(n[nH]1)C(=O)NCCOc1ccccc1
• Canonical SMILES: Cc1nn(c(c1)C)Cc1[nH]nc(c1)C(=O)NCCOc1ccccc1
• InChI: InChI=1S/C18H21N5O2/c1-13-10-14(2)23(22-13)12-15-11-17(21-20-15)18(24)19-8-9-25-16-6-4-3-5-7-16/h3-7,10-11H,8-9,12H2,1-2H3,(H,19,24)(H,20,21)
• InChIKey: JEPMLAASMODUCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-(2-phenoxyethyl)-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-[(3,5-dimethylpyrazol-1-yl)methyl]-N-(2-phenoxyethyl)-1H-pyrazole-3-carboxamide
• 别名: 5-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-(2-phenoxyethyl)-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 8.243578
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.78146
• LogD (pH = 7.4): 1.7282189
• Log P: 1.7849119
• 摩尔折射率: 107.0354 cm^3
• 极化性: 35.634296 Å^3
• 极化表面积: 84.83 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: 5
• 质子供体: 2
• Log P: 2.25
• LOG S: -5.87
• 极化表面积: 84.83 Å^2
• 可自由旋转的化学键: 7