2-(furan-2-yl)-N-{[1,2,4]triazolo[4,3-a]pyridin-8-yl}azepane-1-carboxamide

• ChemBase编号: 691049
• 分子式: C17H19N5O2
• 平均质量: 325.36506
• 单一同位素质量: 325.15387487
• SMILES: c12n(cnn2)cccc1NC(=O)N1C(c2occc2)CCCCC1
• Canonical SMILES: O=C(N1CCCCCC1c1ccco1)Nc1cccn2c1nnc2
• InChI: InChI=1S/C17H19N5O2/c23-17(19-13-6-4-9-21-12-18-20-16(13)21)22-10-3-1-2-7-14(22)15-8-5-11-24-15/h4-6,8-9,11-12,14H,1-3,7,10H2,(H,19,23)
• InChIKey: ZPJBSXOEERTUSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(furan-2-yl)-N-{[1,2,4]triazolo[4,3-a]pyridin-8-yl}azepane-1-carboxamide
• IUPAC传统名: 2-(furan-2-yl)-N-{[1,2,4]triazolo[4,3-a]pyridin-8-yl}azepane-1-carboxamide
• 别名: 2-(2-furyl)-N-[1,2,4]triazolo[4,3-a]pyridin-8-ylazepane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 10.963613
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2898371
• LogD (pH = 7.4): 1.2899212
• Log P: 1.2900363
• 摩尔折射率: 92.9024 cm^3
• 极化性: 33.39145 Å^3
• 极化表面积: 75.67 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: 1
• Log P: 1.67
• LOG S: -3.0
• 极化表面积: 75.67 Å^2
• 可自由旋转的化学键: 2