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

• ChemBase编号: 348028
• 分子式: C18H16N6O
• 平均质量: 332.35924
• 单一同位素质量: 332.13855916
• SMILES: n1(c2cc(C(=O)NCCc3c[nH]c4c3cccc4)ccn2)cnnc1
• Canonical SMILES: O=C(c1ccnc(c1)n1cnnc1)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C18H16N6O/c25-18(13-5-7-19-17(9-13)24-11-22-23-12-24)20-8-6-14-10-21-16-4-2-1-3-15(14)16/h1-5,7,9-12,21H,6,8H2,(H,20,25)
• InChIKey: DMDSBWTUGTXDOX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.539449
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3386222
• LogD (pH = 7.4): 1.3389522
• Log P: 1.3389565
• 摩尔折射率: 106.8084 cm^3
• 极化性: 36.276077 Å^3
• 极化表面积: 88.49 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: 2
• Log P: 0.65
• LOG S: -2.18
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 5