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

• ChemBase编号: 507921
• 分子式: C17H22N6O
• 平均质量: 326.39618
• 单一同位素质量: 326.18550935
• SMILES: c1(cc(n[nH]1)c1n(ccc1)C)C(=O)NCCCn1c(ncc1)CC
• Canonical SMILES: CCc1nccn1CCCNC(=O)c1[nH]nc(c1)c1cccn1C
• InChI: InChI=1S/C17H22N6O/c1-3-16-18-8-11-23(16)10-5-7-19-17(24)14-12-13(20-21-14)15-6-4-9-22(15)2/h4,6,8-9,11-12H,3,5,7,10H2,1-2H3,(H,19,24)(H,20,21)
• InChIKey: CXNQIBNLWLNEAX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.380648
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.32433185
• LogD (pH = 7.4): 1.1164093
• Log P: 1.3188715
• 摩尔折射率: 93.7687 cm^3
• 极化性: 35.92419 Å^3
• 极化表面积: 80.53 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: 3
• 质子供体: 2
• Log P: 0.19
• LOG S: -3.05
• 极化表面积: 80.53 Å^2
• 可自由旋转的化学键: 7