6-{1-[2-(piperazin-1-yl)ethyl]-1H-1,2,3-triazole-4-carbonyl}-1H,2H,3H,4H,5H,6H,7H,8H-pyrazolo[3,4-d]azepin-3-one

• ChemBase编号: 689778
• 分子式: C16H24N8O2
• 平均质量: 360.41416
• 单一同位素质量: 360.20222205
• SMILES: c1(nnn(c1)CCN1CCNCC1)C(=O)N1CCc2c(=O)[nH][nH]c2CC1
• Canonical SMILES: O=C(c1nnn(c1)CCN1CCNCC1)N1CCc2c(CC1)[nH][nH]c2=O
• InChI: InChI=1S/C16H24N8O2/c25-15-12-1-5-23(6-2-13(12)18-20-15)16(26)14-11-24(21-19-14)10-9-22-7-3-17-4-8-22/h11,17H,1-10H2,(H2,18,20,25)
• InChIKey: LVBXOEVNNNTGFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{1-[2-(piperazin-1-yl)ethyl]-1H-1,2,3-triazole-4-carbonyl}-1H,2H,3H,4H,5H,6H,7H,8H-pyrazolo[3,4-d]azepin-3-one
• IUPAC传统名: 6-{1-[2-(piperazin-1-yl)ethyl]-1,2,3-triazole-4-carbonyl}-1H,2H,4H,5H,7H,8H-pyrazolo[3,4-d]azepin-3-one
• 别名: 6-{[1-(2-piperazin-1-ylethyl)-1H-1,2,3-triazol-4-yl]carbonyl}-1,4,5,6,7,8-hexahydropyrazolo[3,4-d]azepin-3(2H)-one

理论计算性质

JChem

• Acid pKa: 10.562338
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -5.110495
• LogD (pH = 7.4): -3.7871299
• Log P: -2.127035
• 摩尔折射率: 118.8267 cm^3
• 极化性: 36.020874 Å^3
• 极化表面积: 107.42 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: 6
• 质子供体: 3
• Log P: -1.87
• LOG S: -1.54
• 极化表面积: 114.94 Å^2
• 可自由旋转的化学键: 4