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

• ChemBase编号: 845720
• 分子式: C20H28N4O
• 平均质量: 340.46252
• 单一同位素质量: 340.22631154
• SMILES: c1(n(nc(c1)CCC)C)C(=O)NCCCN1c2c(CCC1)cccc2
• Canonical SMILES: CCCc1nn(c(c1)C(=O)NCCCN1CCCc2c1cccc2)C
• InChI: InChI=1S/C20H28N4O/c1-3-8-17-15-19(23(2)22-17)20(25)21-12-7-14-24-13-6-10-16-9-4-5-11-18(16)24/h4-5,9,11,15H,3,6-8,10,12-14H2,1-2H3,(H,21,25)
• InChIKey: IRKNPAFVWBOUHS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.444196
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.834685
• LogD (pH = 7.4): 3.1208804
• Log P: 3.1260798
• 摩尔折射率: 113.927 cm^3
• 极化性: 38.15778 Å^3
• 极化表面积: 50.16 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: 1
• Log P: 2.94
• LOG S: -4.19
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7