N-[3-(2-ethyl-1H-imidazol-1-yl)propyl]-1-(2-methoxyphenyl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 594734
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: n1(ncc(c1)C(=O)NCCCn1c(ncc1)CC)c1c(OC)cccc1
• Canonical SMILES: CCc1nccn1CCCNC(=O)c1cnn(c1)c1ccccc1OC
• InChI: InChI=1S/C19H23N5O2/c1-3-18-20-10-12-23(18)11-6-9-21-19(25)15-13-22-24(14-15)16-7-4-5-8-17(16)26-2/h4-5,7-8,10,12-14H,3,6,9,11H2,1-2H3,(H,21,25)
• InChIKey: NFHNOCOSUYVUPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(2-ethyl-1H-imidazol-1-yl)propyl]-1-(2-methoxyphenyl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[3-(2-ethylimidazol-1-yl)propyl]-1-(2-methoxyphenyl)pyrazole-4-carboxamide
• 别名: N-[3-(2-ethyl-1H-imidazol-1-yl)propyl]-1-(2-methoxyphenyl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.310838
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.77171904
• LogD (pH = 7.4): 1.5681711
• Log P: 1.7661966
• 摩尔折射率: 100.7315 cm^3
• 极化性: 38.303085 Å^3
• 极化表面积: 73.97 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: 4
• 质子供体: 1
• Log P: 2.24
• LOG S: -3.69
• 极化表面积: 73.97 Å^2
• 可自由旋转的化学键: 8