N-[3-(2-ethyl-1H-imidazol-1-yl)propyl]-3-(4-hydroxyphenyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 735829
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)O)C(=O)NCCCn1c(ncc1)CC
• Canonical SMILES: CCc1nccn1CCCNC(=O)c1[nH]nc(c1)c1ccc(cc1)O
• InChI: InChI=1S/C18H21N5O2/c1-2-17-19-9-11-23(17)10-3-8-20-18(25)16-12-15(21-22-16)13-4-6-14(24)7-5-13/h4-7,9,11-12,24H,2-3,8,10H2,1H3,(H,20,25)(H,21,22)
• InChIKey: WTWRJRLILRVZDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(2-ethyl-1H-imidazol-1-yl)propyl]-3-(4-hydroxyphenyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[3-(2-ethylimidazol-1-yl)propyl]-5-(4-hydroxyphenyl)-2H-pyrazole-3-carboxamide
• 别名: N-[3-(2-ethyl-1H-imidazol-1-yl)propyl]-3-(4-hydroxyphenyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.1539345
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.7971542
• LogD (pH = 7.4): 1.5861533
• Log P: 1.791745
• 摩尔折射率: 96.2166 cm^3
• 极化性: 37.0618 Å^3
• 极化表面积: 95.83 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: 4
• 质子供体: 3
• Log P: 0.27
• LOG S: -2.63
• 极化表面积: 95.83 Å^2
• 可自由旋转的化学键: 7