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

• ChemBase编号: 855876
• 分子式: C19H20N6O
• 平均质量: 348.4017
• 单一同位素质量: 348.16985929
• SMILES: n1(c2ncc(C(=O)NCCN3c4c(CCC3)cccc4)cc2)cnnc1
• Canonical SMILES: O=C(c1ccc(nc1)n1cnnc1)NCCN1CCCc2c1cccc2
• InChI: InChI=1S/C19H20N6O/c26-19(16-7-8-18(21-12-16)25-13-22-23-14-25)20-9-11-24-10-3-5-15-4-1-2-6-17(15)24/h1-2,4,6-8,12-14H,3,5,9-11H2,(H,20,26)
• InChIKey: CEFIRPHWZAWCGS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.401192
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5740725
• LogD (pH = 7.4): 1.6206552
• Log P: 1.621282
• 摩尔折射率: 112.7825 cm^3
• 极化性: 36.943317 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.59
• LOG S: -3.1
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5