N-[2-(2,3-dimethoxyphenyl)ethyl]-3-(pyridin-4-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 678716
• 分子式: C19H20N4O3
• 平均质量: 352.3871
• 单一同位素质量: 352.15354052
• SMILES: c1(cc(n[nH]1)c1ccncc1)C(=O)NCCc1c(c(OC)ccc1)OC
• Canonical SMILES: COc1c(CCNC(=O)c2[nH]nc(c2)c2ccncc2)cccc1OC
• InChI: InChI=1S/C19H20N4O3/c1-25-17-5-3-4-14(18(17)26-2)8-11-21-19(24)16-12-15(22-23-16)13-6-9-20-10-7-13/h3-7,9-10,12H,8,11H2,1-2H3,(H,21,24)(H,22,23)
• InChIKey: HWGRSVDMHKJLKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2,3-dimethoxyphenyl)ethyl]-3-(pyridin-4-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[2-(2,3-dimethoxyphenyl)ethyl]-5-(pyridin-4-yl)-2H-pyrazole-3-carboxamide
• 别名: N-[2-(2,3-dimethoxyphenyl)ethyl]-3-pyridin-4-yl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.339339
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.7759718
• LogD (pH = 7.4): 1.7799854
• Log P: 1.7849424
• 摩尔折射率: 98.4993 cm^3
• 极化性: 38.339577 Å^3
• 极化表面积: 89.13 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: 5
• 质子供体: 2
• Log P: 0.7
• LOG S: -2.37
• 极化表面积: 89.13 Å^2
• 可自由旋转的化学键: 7