2-methoxy-N-{1-[4-(1H-1,2,4-triazol-1-yl)phenyl]ethyl}-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide

• ChemBase编号: 727899
• 分子式: C20H21N5O2
• 平均质量: 363.41304
• 单一同位素质量: 363.16952494
• SMILES: c1(C(=O)NC(c2ccc(n3ncnc3)cc2)C)c(nc2c(c1)CCC2)OC
• Canonical SMILES: COc1nc2CCCc2cc1C(=O)NC(c1ccc(cc1)n1cncn1)C
• InChI: InChI=1S/C20H21N5O2/c1-13(14-6-8-16(9-7-14)25-12-21-11-22-25)23-19(26)17-10-15-4-3-5-18(15)24-20(17)27-2/h6-13H,3-5H2,1-2H3,(H,23,26)
• InChIKey: ADOPXWNDDKWGTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-N-{1-[4-(1H-1,2,4-triazol-1-yl)phenyl]ethyl}-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• IUPAC传统名: 2-methoxy-N-{1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl}-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• 别名: 2-methoxy-N-{1-[4-(1H-1,2,4-triazol-1-yl)phenyl]ethyl}-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.551387
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.687984
• LogD (pH = 7.4): 2.6886163
• Log P: 2.6886246
• 摩尔折射率: 103.6775 cm^3
• 极化性: 38.896645 Å^3
• 极化表面积: 81.93 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: 5
• 质子供体: 1
• Log P: 3.16
• LOG S: -4.55
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 5