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

• ChemBase编号: 369836
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: c1(cn(nc1)C(C)C)C(=O)NCCCN1c2c(CCC1)cccc2
• Canonical SMILES: O=C(c1cnn(c1)C(C)C)NCCCN1CCCc2c1cccc2
• InChI: InChI=1S/C19H26N4O/c1-15(2)23-14-17(13-21-23)19(24)20-10-6-12-22-11-5-8-16-7-3-4-9-18(16)22/h3-4,7,9,13-15H,5-6,8,10-12H2,1-2H3,(H,20,24)
• InChIKey: YJYXEZIVZIJNTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(propan-2-yl)-N-[3-(1,2,3,4-tetrahydroquinolin-1-yl)propyl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[3-(3,4-dihydro-2H-quinolin-1-yl)propyl]-1-isopropylpyrazole-4-carboxamide
• 别名: N-[3-(3,4-dihydro-1(2H)-quinolinyl)propyl]-1-isopropyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.417743
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4116728
• LogD (pH = 7.4): 2.697788
• Log P: 2.702987
• 摩尔折射率: 109.3975 cm^3
• 极化性: 36.394768 Å^3
• 极化表面积: 50.16 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: 1
• Log P: 2.92
• LOG S: -4.07
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6