2-(1H-pyrazol-1-yl)-N-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}butanamide

• ChemBase编号: 630837
• 分子式: C15H22N6O
• 平均质量: 302.37478
• 单一同位素质量: 302.18550935
• SMILES: n12c(nnc1CCCCC2)CNC(=O)C(n1nccc1)CC
• Canonical SMILES: CCC(n1cccn1)C(=O)NCc1nnc2n1CCCCC2
• InChI: InChI=1S/C15H22N6O/c1-2-12(21-10-6-8-17-21)15(22)16-11-14-19-18-13-7-4-3-5-9-20(13)14/h6,8,10,12H,2-5,7,9,11H2,1H3,(H,16,22)
• InChIKey: KYESWYKFIAMJHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1H-pyrazol-1-yl)-N-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}butanamide
• IUPAC传统名: 2-(pyrazol-1-yl)-N-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}butanamide
• 别名: 2-(1H-pyrazol-1-yl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)butanamide

理论计算性质

JChem

• Acid pKa: 12.707292
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.56822073
• LogD (pH = 7.4): 0.5687002
• Log P: 0.56870824
• 摩尔折射率: 95.3281 cm^3
• 极化性: 31.430302 Å^3
• 极化表面积: 77.63 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: 0.79
• LOG S: -2.08
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 5