3-benzyl-7-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine

• ChemBase编号: 846417
• 分子式: C20H25N7
• 平均质量: 363.4594
• 单一同位素质量: 363.21714384
• SMILES: n12c(nnc1CCN(Cc1nn3c(c1)CNCC3)CC2)Cc1ccccc1
• Canonical SMILES: c1ccc(cc1)Cc1nnc2n1CCN(CC2)Cc1nn2c(c1)CNCC2
• InChI: InChI=1S/C20H25N7/c1-2-4-16(5-3-1)12-20-23-22-19-6-8-25(10-11-26(19)20)15-17-13-18-14-21-7-9-27(18)24-17/h1-5,13,21H,6-12,14-15H2
• InChIKey: LBKPTDGNUHWECQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-benzyl-7-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• IUPAC传统名: 3-benzyl-7-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• 别名: 3-benzyl-7-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.221564
• LogD (pH = 7.4): -0.006132056
• Log P: 0.6960858
• 摩尔折射率: 118.0387 cm^3
• 极化性: 40.10242 Å^3
• 极化表面积: 63.8 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: 1
• Log P: -0.06
• LOG S: -2.1
• 极化表面积: 63.8 Å^2
• 可自由旋转的化学键: 4