3-ethyl-N-(2-methoxyethyl)-N-[(4-methoxyphenyl)methyl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 693200
• 分子式: C17H23N3O3
• 平均质量: 317.38282
• 单一同位素质量: 317.17394161
• SMILES: c1(C(=O)N(Cc2ccc(cc2)OC)CCOC)[nH]nc(c1)CC
• Canonical SMILES: COCCN(C(=O)c1[nH]nc(c1)CC)Cc1ccc(cc1)OC
• InChI: InChI=1S/C17H23N3O3/c1-4-14-11-16(19-18-14)17(21)20(9-10-22-2)12-13-5-7-15(23-3)8-6-13/h5-8,11H,4,9-10,12H2,1-3H3,(H,18,19)
• InChIKey: QETDWZBZCSLRKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-N-(2-methoxyethyl)-N-[(4-methoxyphenyl)methyl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-ethyl-N-(2-methoxyethyl)-N-[(4-methoxyphenyl)methyl]-2H-pyrazole-3-carboxamide
• 别名: 3-ethyl-N-(4-methoxybenzyl)-N-(2-methoxyethyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 9.777739
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.847006
• LogD (pH = 7.4): 1.8453826
• Log P: 1.8471557
• 摩尔折射率: 89.8324 cm^3
• 极化性: 33.758175 Å^3

Provided by Chembridge

• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 4
• 质子供体: 1
• Log P: 1.04
• LOG S: -2.4