N-[3-(1,2,3,4-tetrahydroquinolin-1-yl)propyl]-6-(4H-1,2,4-triazol-4-yl)pyridine-2-carboxamide

• ChemBase编号: 561717
• 分子式: C20H22N6O
• 平均质量: 362.42828
• 单一同位素质量: 362.18550935
• SMILES: n1(c2nc(C(=O)NCCCN3c4c(CCC3)cccc4)ccc2)cnnc1
• Canonical SMILES: O=C(c1cccc(n1)n1cnnc1)NCCCN1CCCc2c1cccc2
• InChI: InChI=1S/C20H22N6O/c27-20(17-8-3-10-19(24-17)26-14-22-23-15-26)21-11-5-13-25-12-4-7-16-6-1-2-9-18(16)25/h1-3,6,8-10,14-15H,4-5,7,11-13H2,(H,21,27)
• InChIKey: AYXBMFZTWGKSMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(1,2,3,4-tetrahydroquinolin-1-yl)propyl]-6-(4H-1,2,4-triazol-4-yl)pyridine-2-carboxamide
• IUPAC传统名: N-[3-(3,4-dihydro-2H-quinolin-1-yl)propyl]-6-(1,2,4-triazol-4-yl)pyridine-2-carboxamide
• 别名: N-[3-(3,4-dihydroquinolin-1(2H)-yl)propyl]-6-(4H-1,2,4-triazol-4-yl)pyridine-2-carboxamide

理论计算性质

JChem

• LogD (pH = 5.5): 1.7756886
• LogD (pH = 7.4): 2.0618925
• Log P: 2.0670922
• 摩尔折射率: 117.2759 cm^3
• 极化性: 38.787598 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.986526
• 质子受体: 5
• 质子供体: 1

Provided by Chembridge

• Log P: 1.7
• LOG S: -3.29
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1