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

• ChemBase编号: 785873
• 分子式: C16H22N4O2
• 平均质量: 302.37148
• 单一同位素质量: 302.17427596
• SMILES: c1(C(=O)N(Cc2ccncc2)CCOC)c(n(nc1)CC)C
• Canonical SMILES: COCCN(C(=O)c1cnn(c1C)CC)Cc1ccncc1
• InChI: InChI=1S/C16H22N4O2/c1-4-20-13(2)15(11-18-20)16(21)19(9-10-22-3)12-14-5-7-17-8-6-14/h5-8,11H,4,9-10,12H2,1-3H3
• InChIKey: ZPEKQIFIZAYBDJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.60564834
• LogD (pH = 7.4): 0.71367264
• Log P: 0.71529275
• 摩尔折射率: 97.2307 cm^3
• 极化性: 32.1033 Å^3
• 极化表面积: 60.25 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: 0
• Log P: 0.1
• LOG S: -1.5
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 7