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

• ChemBase编号: 401314
• 分子式: C20H23N5O4
• 平均质量: 397.42772
• 单一同位素质量: 397.17500424
• SMILES: c1(nn2c(c1)CN(C(=O)c1cc(N3C(=O)NCC3)c(cc1)C)CCC2)C(=O)OC
• Canonical SMILES: COC(=O)c1cc2n(n1)CCCN(C2)C(=O)c1ccc(c(c1)N1CCNC1=O)C
• InChI: InChI=1S/C20H23N5O4/c1-13-4-5-14(10-17(13)24-9-6-21-20(24)28)18(26)23-7-3-8-25-15(12-23)11-16(22-25)19(27)29-2/h4-5,10-11H,3,6-9,12H2,1-2H3,(H,21,28)
• InChIKey: NMEHFFHTCLZMJS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 96.77 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 1
• Log P: 1.06
• LOG S: -3.0

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 15.584643
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.75513774
• LogD (pH = 7.4): 0.75513804
• Log P: 0.75513804
• 摩尔折射率: 117.4975 cm^3
• 极化性: 39.607025 Å^3
• 极化表面积: 96.77 Å^2