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

• ChemBase编号: 776349
• 分子式: C21H19N5O2
• 平均质量: 373.40786
• 单一同位素质量: 373.15387487
• SMILES: n1(c2ncc(C(=O)NCCc3c4c(ccc3OC)cccc4)cc2)cnnc1
• Canonical SMILES: COc1ccc2c(c1CCNC(=O)c1ccc(nc1)n1cnnc1)cccc2
• InChI: InChI=1S/C21H19N5O2/c1-28-19-8-6-15-4-2-3-5-17(15)18(19)10-11-22-21(27)16-7-9-20(23-12-16)26-13-24-25-14-26/h2-9,12-14H,10-11H2,1H3,(H,22,27)
• InChIKey: ZTTKLOHLTSXUGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-methoxynaphthalen-1-yl)ethyl]-6-(4H-1,2,4-triazol-4-yl)pyridine-3-carboxamide
• IUPAC传统名: N-[2-(2-methoxynaphthalen-1-yl)ethyl]-6-(1,2,4-triazol-4-yl)pyridine-3-carboxamide
• 别名: N-[2-(2-methoxy-1-naphthyl)ethyl]-6-(4H-1,2,4-triazol-4-yl)nicotinamide

理论计算性质

JChem

• Acid pKa: 14.414477
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0715818
• LogD (pH = 7.4): 2.0719945
• Log P: 2.072
• 摩尔折射率: 118.6353 cm^3
• 极化性: 41.09379 Å^3
• 极化表面积: 81.93 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: 5
• 质子供体: 1
• Log P: 2.27
• LOG S: -3.86
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 6