N-[3-(pyridin-3-yl)propyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepine-3-carboxamide

• ChemBase编号: 682196
• 分子式: C16H21N5O
• 平均质量: 299.37084
• 单一同位素质量: 299.17461032
• SMILES: c1(n2c(nn1)CCCCC2)C(=O)NCCCc1cnccc1
• Canonical SMILES: O=C(c1nnc2n1CCCCC2)NCCCc1cccnc1
• InChI: InChI=1S/C16H21N5O/c22-16(18-10-5-7-13-6-4-9-17-12-13)15-20-19-14-8-2-1-3-11-21(14)15/h4,6,9,12H,1-3,5,7-8,10-11H2,(H,18,22)
• InChIKey: OILIOWIVRKEMFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(pyridin-3-yl)propyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepine-3-carboxamide
• IUPAC传统名: N-[3-(pyridin-3-yl)propyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepine-3-carboxamide
• 别名: N-(3-pyridin-3-ylpropyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.815689
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.95656943
• LogD (pH = 7.4): 1.0477636
• Log P: 1.0490971
• 摩尔折射率: 85.9277 cm^3
• 极化性: 31.661345 Å^3
• 极化表面积: 72.7 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: 4
• 质子供体: 1
• Log P: 1.21
• LOG S: -1.12
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 5