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

• ChemBase编号: 377272
• 分子式: C21H23N5O
• 平均质量: 361.44022
• 单一同位素质量: 361.19026038
• SMILES: c1(nnn(c1)c1ccccc1)C(=O)NCCCN1c2c(CCC1)cccc2
• Canonical SMILES: O=C(c1nnn(c1)c1ccccc1)NCCCN1CCCc2c1cccc2
• InChI: InChI=1S/C21H23N5O/c27-21(19-16-26(24-23-19)18-10-2-1-3-11-18)22-13-7-15-25-14-6-9-17-8-4-5-12-20(17)25/h1-5,8,10-12,16H,6-7,9,13-15H2,(H,22,27)
• InChIKey: KXHNNJPPSJIKOU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.637686
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.301235
• LogD (pH = 7.4): 3.5873163
• Log P: 3.592537
• 摩尔折射率: 107.6734 cm^3
• 极化性: 40.348663 Å^3
• 极化表面积: 63.05 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: 3
• 质子供体: 1
• Log P: 3.26
• LOG S: -4.62
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6