N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-3-(2-ethyl-1H-imidazol-1-yl)propanamide

• ChemBase编号: 605922
• 分子式: C15H23N5O
• 平均质量: 289.37602
• 单一同位素质量: 289.19026038
• SMILES: n1[nH]c(c(c1C)CCNC(=O)CCn1c(ncc1)CC)C
• Canonical SMILES: CCc1nccn1CCC(=O)NCCc1c(C)n[nH]c1C
• InChI: InChI=1S/C15H23N5O/c1-4-14-16-8-10-20(14)9-6-15(21)17-7-5-13-11(2)18-19-12(13)3/h8,10H,4-7,9H2,1-3H3,(H,17,21)(H,18,19)
• InChIKey: LZTNOXUYRKUSMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-3-(2-ethyl-1H-imidazol-1-yl)propanamide
• IUPAC传统名: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-3-(2-ethylimidazol-1-yl)propanamide
• 别名: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-3-(2-ethyl-1H-imidazol-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.04349
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.31531656
• LogD (pH = 7.4): 0.4850485
• Log P: 0.68203175
• 摩尔折射率: 83.2762 cm^3
• 极化性: 31.096724 Å^3
• 极化表面积: 75.6 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: 0.63
• LOG S: -1.85
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 7