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

• ChemBase编号: 775096
• 分子式: C18H18N6O3
• 平均质量: 366.37392
• 单一同位素质量: 366.14403847
• SMILES: c1(nn2c(c1)CN(C(=O)c1c(n3ncnc3)cccc1)CCC2)C(=O)OC
• Canonical SMILES: COC(=O)c1nn2c(c1)CN(CCC2)C(=O)c1ccccc1n1cncn1
• InChI: InChI=1S/C18H18N6O3/c1-27-18(26)15-9-13-10-22(7-4-8-23(13)21-15)17(25)14-5-2-3-6-16(14)24-12-19-11-20-24/h2-3,5-6,9,11-12H,4,7-8,10H2,1H3
• InChIKey: REUARIQKLBXQNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-[2-(1H-1,2,4-triazol-1-yl)benzoyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
• IUPAC传统名: methyl 5-[2-(1,2,4-triazol-1-yl)benzoyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
• 别名: methyl 5-[2-(1H-1,2,4-triazol-1-yl)benzoyl]-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): 0.82053685
• LogD (pH = 7.4): 0.8206323
• Log P: 0.8206335
• 摩尔折射率: 110.4088 cm^3
• 极化性: 36.87974 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: 1.08
• LOG S: -2.8
• 极化表面积: 95.14 Å^2
• 可自由旋转的化学键: 4