3-ethyl-4-methyl-N-[3-(1,2,3,4-tetrahydroquinolin-1-yl)propyl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 660529
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: c1([nH]nc(c1C)CC)C(=O)NCCCN1c2c(CCC1)cccc2
• Canonical SMILES: CCc1n[nH]c(c1C)C(=O)NCCCN1CCCc2c1cccc2
• InChI: InChI=1S/C19H26N4O/c1-3-16-14(2)18(22-21-16)19(24)20-11-7-13-23-12-6-9-15-8-4-5-10-17(15)23/h4-5,8,10H,3,6-7,9,11-13H2,1-2H3,(H,20,24)(H,21,22)
• InChIKey: SPKIQKCFIBEVDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-4-methyl-N-[3-(1,2,3,4-tetrahydroquinolin-1-yl)propyl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[3-(3,4-dihydro-2H-quinolin-1-yl)propyl]-5-ethyl-4-methyl-2H-pyrazole-3-carboxamide
• 别名: N-[3-(3,4-dihydroquinolin-1(2H)-yl)propyl]-3-ethyl-4-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.820632
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.7798367
• LogD (pH = 7.4): 3.0660405
• Log P: 3.0712564
• 摩尔折射率: 99.1512 cm^3
• 极化性: 36.319847 Å^3
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.69
• LOG S: -3.88
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 6