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

• ChemBase编号: 758504
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: c1(nn2c(c1)CN(C(=O)c1ccc(cc1)C(C)C)CCC2)C(=O)OC
• Canonical SMILES: COC(=O)c1nn2c(c1)CN(CCC2)C(=O)c1ccc(cc1)C(C)C
• InChI: InChI=1S/C19H23N3O3/c1-13(2)14-5-7-15(8-6-14)18(23)21-9-4-10-22-16(12-21)11-17(20-22)19(24)25-3/h5-8,11,13H,4,9-10,12H2,1-3H3
• InChIKey: HJSRVADNLIXKSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-[4-(propan-2-yl)benzoyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
• IUPAC传统名: methyl 5-(4-isopropylbenzoyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
• 别名: methyl 5-(4-isopropylbenzoyl)-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: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6663435
• LogD (pH = 7.4): 2.6663437
• Log P: 2.6663437
• 摩尔折射率: 107.0638 cm^3
• 极化性: 36.090702 Å^3
• 极化表面积: 64.43 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: 4
• 质子供体: 0
• Log P: 2.9
• LOG S: -4.16
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 4