N-ethyl-1-(2-methoxyphenyl)-N-(pyridin-4-ylmethyl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 476475
• 分子式: C19H20N4O2
• 平均质量: 336.3877
• 单一同位素质量: 336.1586259
• SMILES: c1(cn(nc1)c1c(OC)cccc1)C(=O)N(Cc1ccncc1)CC
• Canonical SMILES: CCN(C(=O)c1cnn(c1)c1ccccc1OC)Cc1ccncc1
• InChI: InChI=1S/C19H20N4O2/c1-3-22(13-15-8-10-20-11-9-15)19(24)16-12-21-23(14-16)17-6-4-5-7-18(17)25-2/h4-12,14H,3,13H2,1-2H3
• InChIKey: LETAEMLJLLGOHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-1-(2-methoxyphenyl)-N-(pyridin-4-ylmethyl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-ethyl-1-(2-methoxyphenyl)-N-(pyridin-4-ylmethyl)pyrazole-4-carboxamide
• 别名: N-ethyl-1-(2-methoxyphenyl)-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): 1.9533882
• LogD (pH = 7.4): 2.0613744
• Log P: 2.0629942
• 摩尔折射率: 96.959 cm^3
• 极化性: 36.97951 Å^3
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.92
• LOG S: -1.99
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 6