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

• ChemBase编号: 558013
• 分子式: C18H18N6O2
• 平均质量: 350.37452
• 单一同位素质量: 350.14912385
• SMILES: n1(c(nnn1)CNC(=O)c1c(nc2c(c1)CCC2)OC)c1ccccc1
• Canonical SMILES: COc1nc2CCCc2cc1C(=O)NCc1nnnn1c1ccccc1
• InChI: InChI=1S/C18H18N6O2/c1-26-18-14(10-12-6-5-9-15(12)20-18)17(25)19-11-16-21-22-23-24(16)13-7-3-2-4-8-13/h2-4,7-8,10H,5-6,9,11H2,1H3,(H,19,25)
• InChIKey: PHOWXDCDNAYNLV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.152968
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.9827983
• LogD (pH = 7.4): 1.983334
• Log P: 1.9833415
• 摩尔折射率: 97.9848 cm^3
• 极化性: 36.213074 Å^3
• 极化表面积: 94.82 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: 6
• 质子供体: 1
• Log P: 2.94
• LOG S: -4.27
• 极化表面积: 94.82 Å^2
• 可自由旋转的化学键: 5