N-{5H,6H,7H-cyclopenta[b]pyridin-7-yl}-1H-1,2,3-triazole-5-carboxamide

• ChemBase编号: 782836
• 分子式: C11H11N5O
• 平均质量: 229.23794
• 单一同位素质量: 229.09636
• SMILES: c1(C(=O)NC2c3ncccc3CC2)[nH]nnc1
• Canonical SMILES: O=C(c1cnn[nH]1)NC1CCc2c1nccc2
• InChI: InChI=1S/C11H11N5O/c17-11(9-6-13-16-15-9)14-8-4-3-7-2-1-5-12-10(7)8/h1-2,5-6,8H,3-4H2,(H,14,17)(H,13,15,16)
• InChIKey: FNELIPHEMSYFAW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 6.154521
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.08089291
• LogD (pH = 7.4): -0.94009316
• Log P: 0.1755575
• 摩尔折射率: 61.5444 cm^3
• 极化性: 22.634668 Å^3
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.39
• LOG S: -0.55
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 2