methyl 5-[2-(2H-1,2,3-benzotriazol-2-yl)acetyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate

• ChemBase编号: 769917
• 分子式: C17H18N6O3
• 平均质量: 354.36322
• 单一同位素质量: 354.14403847
• SMILES: n1(nc2c(n1)cccc2)CC(=O)N1Cc2n(nc(c2)C(=O)OC)CCC1
• Canonical SMILES: COC(=O)c1nn2c(c1)CN(CCC2)C(=O)Cn1nc2c(n1)cccc2
• InChI: InChI=1S/C17H18N6O3/c1-26-17(25)15-9-12-10-21(7-4-8-22(12)18-15)16(24)11-23-19-13-5-2-3-6-14(13)20-23/h2-3,5-6,9H,4,7-8,10-11H2,1H3
• InChIKey: FPMVRSRCNFYZMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-[2-(2H-1,2,3-benzotriazol-2-yl)acetyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
• IUPAC传统名: methyl 5-[2-(1,2,3-benzotriazol-2-yl)acetyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
• 别名: methyl 5-(2H-1,2,3-benzotriazol-2-ylacetyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.75507176
• LogD (pH = 7.4): 0.75507236
• Log P: 0.75507236
• 摩尔折射率: 115.2396 cm^3
• 极化性: 36.160877 Å^3
• 极化表面积: 95.14 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: 0
• Log P: 1.03
• LOG S: -2.67
• 极化表面积: 95.14 Å^2
• 可自由旋转的化学键: 4