methyl 1-(3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanoyl)piperidine-2-carboxylate

• ChemBase编号: 361836
• 分子式: C17H26N4O3
• 平均质量: 334.41334
• 单一同位素质量: 334.20049071
• SMILES: n12nc(cc1CNCCC2)CCC(=O)N1C(C(=O)OC)CCCC1
• Canonical SMILES: COC(=O)C1CCCCN1C(=O)CCc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C17H26N4O3/c1-24-17(23)15-5-2-3-9-20(15)16(22)7-6-13-11-14-12-18-8-4-10-21(14)19-13/h11,15,18H,2-10,12H2,1H3
• InChIKey: WGOVUKJGSDBLTF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.8451033
• LogD (pH = 7.4): -1.2236772
• Log P: 0.05073284
• 摩尔折射率: 100.8247 cm^3
• 极化性: 34.910606 Å^3
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.04
• LOG S: -2.91
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 5