5-benzyl-N-[1-(1H-1,2,3,4-tetrazol-5-yl)ethyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

• ChemBase编号: 840304
• 分子式: C18H22N8O
• 平均质量: 366.42028
• 单一同位素质量: 366.19165736
• SMILES: c1(nn2c(c1)CN(Cc1ccccc1)CCC2)C(=O)NC(c1nnn[nH]1)C
• Canonical SMILES: O=C(c1nn2c(c1)CN(CCC2)Cc1ccccc1)NC(c1nnn[nH]1)C
• InChI: InChI=1S/C18H22N8O/c1-13(17-20-23-24-21-17)19-18(27)16-10-15-12-25(8-5-9-26(15)22-16)11-14-6-3-2-4-7-14/h2-4,6-7,10,13H,5,8-9,11-12H2,1H3,(H,19,27)(H,20,21,23,24)
• InChIKey: XQUYUMKAFHRJQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-benzyl-N-[1-(1H-1,2,3,4-tetrazol-5-yl)ethyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• IUPAC传统名: 5-benzyl-N-[1-(1H-1,2,3,4-tetrazol-5-yl)ethyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• 别名: 5-benzyl-N-[1-(1H-tetrazol-5-yl)ethyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 4.0456405
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.0216243
• LogD (pH = 7.4): -0.7506133
• Log P: -0.98677903
• 摩尔折射率: 115.1878 cm^3
• 极化性: 37.863644 Å^3
• 极化表面积: 104.62 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: 6
• 质子供体: 2
• Log P: 0.37
• LOG S: -2.19
• 极化表面积: 104.62 Å^2
• 可自由旋转的化学键: 5