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

• ChemBase编号: 521926
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: c1([nH]nc(c1)CCC)C(=O)NCCCN1c2c(CCC1)cccc2
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)NCCCN1CCCc2c1cccc2
• InChI: InChI=1S/C19H26N4O/c1-2-7-16-14-17(22-21-16)19(24)20-11-6-13-23-12-5-9-15-8-3-4-10-18(15)23/h3-4,8,10,14H,2,5-7,9,11-13H2,1H3,(H,20,24)(H,21,22)
• InChIKey: HGBQUCRAMMBNER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-propyl-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-propyl-2H-pyrazole-3-carboxamide
• 别名: N-[3-(3,4-dihydroquinolin-1(2H)-yl)propyl]-3-propyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.798528
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.7109544
• LogD (pH = 7.4): 2.9955153
• Log P: 3.0024035
• 摩尔折射率: 98.711 cm^3
• 极化性: 36.39682 Å^3
• 极化表面积: 61.02 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: 2
• 质子供体: 2
• Log P: 2.76
• LOG S: -3.94
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 7