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

• ChemBase编号: 707973
• 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)c1c(O)cccc1)C(=O)NCCCn1c(ncc1)CC
• Canonical SMILES: CCc1nccn1CCCNC(=O)c1[nH]nc(c1)c1ccccc1O
• InChI: InChI=1S/C18H21N5O2/c1-2-17-19-9-11-23(17)10-5-8-20-18(25)15-12-14(21-22-15)13-6-3-4-7-16(13)24/h3-4,6-7,9,11-12,24H,2,5,8,10H2,1H3,(H,20,25)(H,21,22)
• InChIKey: CHQHSMBEAWAWQN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.824887
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.79705614
• LogD (pH = 7.4): 1.577521
• Log P: 1.668663
• 摩尔折射率: 96.2166 cm^3
• 极化性: 37.0692 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: 0.01
• LOG S: -2.41
• 极化表面积: 95.83 Å^2
• 可自由旋转的化学键: 7