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

• ChemBase编号: 539478
• 分子式: C14H21N5O
• 平均质量: 275.34944
• 单一同位素质量: 275.17461032
• SMILES: c1(n(nc(c1)C)CC)C(=O)NCCc1c([nH]nc1C)C
• Canonical SMILES: CCn1nc(cc1C(=O)NCCc1c(C)n[nH]c1C)C
• InChI: InChI=1S/C14H21N5O/c1-5-19-13(8-9(2)18-19)14(20)15-7-6-12-10(3)16-17-11(12)4/h8H,5-7H2,1-4H3,(H,15,20)(H,16,17)
• InChIKey: APBVLPKPBWAGNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-1-ethyl-3-methyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2-ethyl-5-methylpyrazole-3-carboxamide
• 别名: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-1-ethyl-3-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.366026
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.5283412
• LogD (pH = 7.4): 0.5318069
• Log P: 0.5318513
• 摩尔折射率: 90.9503 cm^3
• 极化性: 28.968096 Å^3
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.63
• LOG S: -1.75
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 5