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

• ChemBase编号: 579056
• 分子式: C17H20N8O
• 平均质量: 352.3937
• 单一同位素质量: 352.1760073
• SMILES: c1(nn2c(c1)CN(Cc1ccccc1)CCC2)C(=O)NCc1nnn[nH]1
• Canonical SMILES: O=C(c1nn2c(c1)CN(CCC2)Cc1ccccc1)NCc1nnn[nH]1
• InChI: InChI=1S/C17H20N8O/c26-17(18-10-16-19-22-23-20-16)15-9-14-12-24(7-4-8-25(14)21-15)11-13-5-2-1-3-6-13/h1-3,5-6,9H,4,7-8,10-12H2,(H,18,26)(H,19,20,22,23)
• InChIKey: ZEGADBMKCHLGDM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.1125827
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.5874432
• LogD (pH = 7.4): -1.3183578
• Log P: -1.551523
• 摩尔折射率: 110.6939 cm^3
• 极化性: 36.029285 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: 0.06
• LOG S: -3.13
• 极化表面积: 104.62 Å^2
• 可自由旋转的化学键: 5