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

• ChemBase编号: 402221
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)OC)C(=O)N(Cc1cnccc1)CCOC
• Canonical SMILES: COCCN(C(=O)c1[nH]nc(c1)c1ccc(cc1)OC)Cc1cccnc1
• InChI: InChI=1S/C20H22N4O3/c1-26-11-10-24(14-15-4-3-9-21-13-15)20(25)19-12-18(22-23-19)16-5-7-17(27-2)8-6-16/h3-9,12-13H,10-11,14H2,1-2H3,(H,22,23)
• InChIKey: HNSAHEDYRGXQOV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.423687
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7583195
• LogD (pH = 7.4): 1.8256506
• Log P: 1.830653
• 摩尔折射率: 103.2213 cm^3
• 极化性: 40.18796 Å^3
• 极化表面积: 80.34 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.37
• LOG S: -0.89
• 极化表面积: 80.34 Å^2
• 可自由旋转的化学键: 8