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

• ChemBase编号: 359845
• 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)c1ccc(c3ncn[nH]3)cc1)CCC2)C(=O)OC
• Canonical SMILES: COC(=O)c1nn2c(c1)CN(CCC2)C(=O)c1ccc(cc1)c1ncn[nH]1
• InChI: InChI=1S/C18H18N6O3/c1-27-18(26)15-9-14-10-23(7-2-8-24(14)22-15)17(25)13-5-3-12(4-6-13)16-19-11-20-21-16/h3-6,9,11H,2,7-8,10H2,1H3,(H,19,20,21)
• InChIKey: JLPGECGPVMASSS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.247716
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0629046
• LogD (pH = 7.4): 1.0076073
• Log P: 1.0637692
• 摩尔折射率: 120.8361 cm^3
• 极化性: 36.8743 Å^3
• 极化表面积: 106.0 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: 1
• Log P: 1.23
• LOG S: -2.92
• 极化表面积: 106.0 Å^2
• 可自由旋转的化学键: 4