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

• ChemBase编号: 690230
• 分子式: C11H15N5O2
• 平均质量: 249.2691
• 单一同位素质量: 249.12257475
• SMILES: c1(n(ncc1)C)C(NC(=O)c1c[nH]nc1)COC
• Canonical SMILES: COCC(c1ccnn1C)NC(=O)c1c[nH]nc1
• InChI: InChI=1S/C11H15N5O2/c1-16-10(3-4-14-16)9(7-18-2)15-11(17)8-5-12-13-6-8/h3-6,9H,7H2,1-2H3,(H,12,13)(H,15,17)
• InChIKey: JDHYNKOCRRPOLK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.997124
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.56338495
• LogD (pH = 7.4): -0.57389283
• Log P: -0.563128
• 摩尔折射率: 77.8277 cm^3
• 极化性: 24.428637 Å^3
• 极化表面积: 84.83 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: 4
• 质子供体: 2
• Log P: -0.46
• LOG S: -1.94
• 极化表面积: 84.83 Å^2
• 可自由旋转的化学键: 5