N-({5-cyclohexyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)-1H-1,2,3-benzotriazole-5-carboxamide

• ChemBase编号: 822596
• 分子式: C20H25N7O
• 平均质量: 379.4588
• 单一同位素质量: 379.21205846
• SMILES: c12n(nc(c1)CNC(=O)c1cc3nn[nH]c3cc1)CCN(C2)C1CCCCC1
• Canonical SMILES: O=C(c1ccc2c(c1)nn[nH]2)NCc1nn2c(c1)CN(CC2)C1CCCCC1
• InChI: InChI=1S/C20H25N7O/c28-20(14-6-7-18-19(10-14)23-25-22-18)21-12-15-11-17-13-26(8-9-27(17)24-15)16-4-2-1-3-5-16/h6-7,10-11,16H,1-5,8-9,12-13H2,(H,21,28)(H,22,23,25)
• InChIKey: AOELJISHGHRCSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({5-cyclohexyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)-1H-1,2,3-benzotriazole-5-carboxamide
• IUPAC传统名: N-({5-cyclohexyl-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)-1H-1,2,3-benzotriazole-5-carboxamide
• 别名: N-[(5-cyclohexyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)methyl]-1H-1,2,3-benzotriazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.33337
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.09474433
• LogD (pH = 7.4): 1.554781
• Log P: 1.7186617
• 摩尔折射率: 118.4924 cm^3
• 极化性: 41.404247 Å^3
• 极化表面积: 91.73 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: 5
• 质子供体: 2
• Log P: 2.09
• LOG S: -3.75
• 极化表面积: 91.73 Å^2
• 可自由旋转的化学键: 4