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

• ChemBase编号: 453358
• 分子式: C12H17N5O
• 平均质量: 247.29628
• 单一同位素质量: 247.14331019
• SMILES: c1([nH]nc(c1)C)C(=O)N(CCn1nccc1)CC
• Canonical SMILES: CCN(C(=O)c1[nH]nc(c1)C)CCn1cccn1
• InChI: InChI=1S/C12H17N5O/c1-3-16(7-8-17-6-4-5-13-17)12(18)11-9-10(2)14-15-11/h4-6,9H,3,7-8H2,1-2H3,(H,14,15)
• InChIKey: QRJRLNBBYZGQCV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.846527
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.21286637
• LogD (pH = 7.4): 0.2116661
• Log P: 0.2131824
• 摩尔折射率: 80.8272 cm^3
• 极化性: 25.533197 Å^3
• 极化表面积: 66.81 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: 1
• Log P: -0.42
• LOG S: -1.96
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 5