N-[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl]-2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide

• ChemBase编号: 731272
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: n1(c(nnc1)CNC(=O)c1c(nc2c(c1)CCC2)OC)C1CCCCC1
• Canonical SMILES: COc1nc2CCCc2cc1C(=O)NCc1nncn1C1CCCCC1
• InChI: InChI=1S/C19H25N5O2/c1-26-19-15(10-13-6-5-9-16(13)22-19)18(25)20-11-17-23-21-12-24(17)14-7-3-2-4-8-14/h10,12,14H,2-9,11H2,1H3,(H,20,25)
• InChIKey: NPVNYGQBQUCYPW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.249409
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.889287
• LogD (pH = 7.4): 1.8899332
• Log P: 1.889942
• 摩尔折射率: 100.1318 cm^3
• 极化性: 37.06714 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: 2.99
• LOG S: -4.34
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 5