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

• ChemBase编号: 331027
• 分子式: C19H18N6O
• 平均质量: 346.38582
• 单一同位素质量: 346.15420923
• SMILES: n1(c2nc(C(=O)NCCCn3ccc4c3cccc4)ccc2)cnnc1
• Canonical SMILES: O=C(c1cccc(n1)n1cnnc1)NCCCn1ccc2c1cccc2
• InChI: InChI=1S/C19H18N6O/c26-19(16-6-3-8-18(23-16)25-13-21-22-14-25)20-10-4-11-24-12-9-15-5-1-2-7-17(15)24/h1-3,5-9,12-14H,4,10-11H2,(H,20,26)
• InChIKey: AOJMHYOIWYBCBU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.986378
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7969272
• LogD (pH = 7.4): 1.7970278
• Log P: 1.7970291
• 摩尔折射率: 110.9199 cm^3
• 极化性: 38.124924 Å^3
• 极化表面积: 77.63 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: 4
• 质子供体: 1
• Log P: 1.64
• LOG S: -3.13
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 6