methyl 2-(1-{5-methyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl}-3-oxopiperazin-2-yl)acetate

• ChemBase编号: 608268
• 分子式: C16H23N5O4
• 平均质量: 349.38492
• 单一同位素质量: 349.17500424
• SMILES: c1(nn2c(c1)CN(CCC2)C)C(=O)N1C(C(=O)NCC1)CC(=O)OC
• Canonical SMILES: COC(=O)CC1C(=O)NCCN1C(=O)c1nn2c(c1)CN(CCC2)C
• InChI: InChI=1S/C16H23N5O4/c1-19-5-3-6-21-11(10-19)8-12(18-21)16(24)20-7-4-17-15(23)13(20)9-14(22)25-2/h8,13H,3-7,9-10H2,1-2H3,(H,17,23)
• InChIKey: DSGUPNHGSFTODM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(1-{5-methyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl}-3-oxopiperazin-2-yl)acetate
• IUPAC传统名: methyl 2-(1-{5-methyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl}-3-oxopiperazin-2-yl)acetate
• 别名: methyl {1-[(5-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)carbonyl]-3-oxopiperazin-2-yl}acetate

理论计算性质

JChem

• Acid pKa: 13.483825
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.897871
• LogD (pH = 7.4): -1.5205389
• Log P: -1.3691804
• 摩尔折射率: 100.9107 cm^3
• 极化性: 34.161507 Å^3
• 极化表面积: 96.77 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: -0.57
• LOG S: -2.57
• 极化表面积: 96.77 Å^2
• 可自由旋转的化学键: 4