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

• ChemBase编号: 516192
• 分子式: C17H21N7O
• 平均质量: 339.39494
• 单一同位素质量: 339.18075833
• SMILES: c1(nn2c(c1)CN(CCC2)C)C(=O)NCCn1nnc2c1cccc2
• Canonical SMILES: CN1CCCn2c(C1)cc(n2)C(=O)NCCn1nnc2c1cccc2
• InChI: InChI=1S/C17H21N7O/c1-22-8-4-9-23-13(12-22)11-15(20-23)17(25)18-7-10-24-16-6-3-2-5-14(16)19-21-24/h2-3,5-6,11H,4,7-10,12H2,1H3,(H,18,25)
• InChIKey: ZBTFEXPTNNLGNR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.042893
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.66530424
• LogD (pH = 7.4): 0.7128282
• Log P: 0.86453855
• 摩尔折射率: 117.1862 cm^3
• 极化性: 36.619522 Å^3
• 极化表面积: 80.87 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: 0.62
• LOG S: -2.21
• 极化表面积: 80.87 Å^2
• 可自由旋转的化学键: 4