3-ethyl-N-(2-methoxyethyl)-4-methyl-N-(pyridin-4-ylmethyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 821397
• 分子式: C16H22N4O2
• 平均质量: 302.37148
• 单一同位素质量: 302.17427596
• SMILES: c1([nH]nc(c1C)CC)C(=O)N(Cc1ccncc1)CCOC
• Canonical SMILES: COCCN(C(=O)c1[nH]nc(c1C)CC)Cc1ccncc1
• InChI: InChI=1S/C16H22N4O2/c1-4-14-12(2)15(19-18-14)16(21)20(9-10-22-3)11-13-5-7-17-8-6-13/h5-8H,4,9-11H2,1-3H3,(H,18,19)
• InChIKey: GXQZNFOXQATNFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-N-(2-methoxyethyl)-4-methyl-N-(pyridin-4-ylmethyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-ethyl-N-(2-methoxyethyl)-4-methyl-N-(pyridin-4-ylmethyl)-2H-pyrazole-3-carboxamide
• 别名: 3-ethyl-N-(2-methoxyethyl)-4-methyl-N-(pyridin-4-ylmethyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.6823
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1908633
• LogD (pH = 7.4): 1.2989329
• Log P: 1.300576
• 摩尔折射率: 86.2535 cm^3
• 极化性: 32.106674 Å^3
• 极化表面积: 71.11 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: 0.09
• LOG S: -1.49
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 7