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

• ChemBase编号: 317935
• 分子式: C22H24FN5O
• 平均质量: 393.4572632
• 单一同位素质量: 393.19648863
• SMILES: c1(nnn(c1)Cc1c(F)cccc1)C(=O)NCCCN1c2c(CCC1)cccc2
• Canonical SMILES: O=C(c1nnn(c1)Cc1ccccc1F)NCCCN1CCCc2c1cccc2
• InChI: InChI=1S/C22H24FN5O/c23-19-10-3-1-8-18(19)15-28-16-20(25-26-28)22(29)24-12-6-14-27-13-5-9-17-7-2-4-11-21(17)27/h1-4,7-8,10-11,16H,5-6,9,12-15H2,(H,24,29)
• InChIKey: OMNHMFRJXAPSAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-fluorophenyl)methyl]-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-[(2-fluorophenyl)methyl]-1,2,3-triazole-4-carboxamide
• 别名: N-[3-(3,4-dihydro-1(2H)-quinolinyl)propyl]-1-(2-fluorobenzyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.722169
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5104516
• LogD (pH = 7.4): 3.796537
• Log P: 3.8017535
• 摩尔折射率: 123.0441 cm^3
• 极化性: 41.104755 Å^3
• 极化表面积: 63.05 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: 4
• 质子供体: 1
• Log P: 3.88
• LOG S: -6.38
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 7