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

• ChemBase编号: 510794
• 分子式: C14H20N6O
• 平均质量: 288.3482
• 单一同位素质量: 288.16985929
• SMILES: c1(n2c(nn1)CCCCC2)C(=O)NCc1cn(nc1)CC
• Canonical SMILES: CCn1ncc(c1)CNC(=O)c1nnc2n1CCCCC2
• InChI: InChI=1S/C14H20N6O/c1-2-19-10-11(9-16-19)8-15-14(21)13-18-17-12-6-4-3-5-7-20(12)13/h9-10H,2-8H2,1H3,(H,15,21)
• InChIKey: AJPZFKJQPSQSJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepine-3-carboxamide
• IUPAC传统名: N-[(1-ethylpyrazol-4-yl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepine-3-carboxamide
• 别名: N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-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: 12.684055
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.31806058
• LogD (pH = 7.4): 0.31820375
• Log P: 0.3182076
• 摩尔折射率: 92.3806 cm^3
• 极化性: 29.321314 Å^3
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.34
• LOG S: -2.9
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 4