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

• ChemBase编号: 739990
• 分子式: C17H27N5O3
• 平均质量: 349.42798
• 单一同位素质量: 349.21138975
• SMILES: c1(nn2c(c1)CN(CCC2)C)C(=O)NC1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NC(=O)c1nn2c(c1)CN(CCC2)C
• InChI: InChI=1S/C17H27N5O3/c1-3-25-17(24)21-9-5-13(6-10-21)18-16(23)15-11-14-12-20(2)7-4-8-22(14)19-15/h11,13H,3-10,12H2,1-2H3,(H,18,23)
• InChIKey: SJIRLCMSIYFAGL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.168765
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6888742
• LogD (pH = 7.4): -0.3107871
• Log P: -0.1590952
• 摩尔折射率: 105.9756 cm^3
• 极化性: 35.863987 Å^3
• 极化表面积: 79.7 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: 1
• Log P: 0.19
• LOG S: -3.22
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 4