ethyl 1-{5-methyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl}piperidine-3-carboxylate

• ChemBase编号: 617957
• 分子式: C17H26N4O3
• 平均质量: 334.41334
• 单一同位素质量: 334.20049071
• SMILES: c1(nn2c(c1)CN(CCC2)C)C(=O)N1CC(C(=O)OCC)CCC1
• Canonical SMILES: CCOC(=O)C1CCCN(C1)C(=O)c1nn2c(c1)CN(CCC2)C
• InChI: InChI=1S/C17H26N4O3/c1-3-24-17(23)13-6-4-8-20(11-13)16(22)15-10-14-12-19(2)7-5-9-21(14)18-15/h10,13H,3-9,11-12H2,1-2H3
• InChIKey: NBXDIHIQYSPSFX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.9624559
• LogD (pH = 7.4): 0.4150616
• Log P: 0.56650144
• 摩尔折射率: 102.5234 cm^3
• 极化性: 34.711075 Å^3
• 极化表面积: 67.67 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: 5
• 质子供体: 0
• Log P: 0.61
• LOG S: -2.16
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 4