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

• ChemBase编号: 672364
• 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)c1cc(OC)ccc1)C(=O)N(Cc1ccncc1)CCOC
• Canonical SMILES: COCCN(C(=O)c1[nH]nc(c1)c1cccc(c1)OC)Cc1ccncc1
• InChI: InChI=1S/C20H22N4O3/c1-26-11-10-24(14-15-6-8-21-9-7-15)20(25)19-13-18(22-23-19)16-4-3-5-17(12-16)27-2/h3-9,12-13H,10-11,14H2,1-2H3,(H,22,23)
• InChIKey: WOVMCACOXYDUES-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.324685
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7209728
• LogD (pH = 7.4): 1.8240243
• Log P: 1.830653
• 摩尔折射率: 103.2213 cm^3
• 极化性: 40.19115 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: 0.32
• LOG S: -2.15
• 极化表面积: 80.34 Å^2
• 可自由旋转的化学键: 8