methyl 2-{2-[3-oxo-3-(pyrrolidin-1-yl)propyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl}acetate

• ChemBase编号: 751721
• 分子式: C17H26N4O3
• 平均质量: 334.41334
• 单一同位素质量: 334.20049071
• SMILES: c12n(nc(c1)CCC(=O)N1CCCC1)CCCN(C2)CC(=O)OC
• Canonical SMILES: COC(=O)CN1CCCn2c(C1)cc(n2)CCC(=O)N1CCCC1
• InChI: InChI=1S/C17H26N4O3/c1-24-17(23)13-19-7-4-10-21-15(12-19)11-14(18-21)5-6-16(22)20-8-2-3-9-20/h11H,2-10,12-13H2,1H3
• InChIKey: GEPZNBFPOBKFJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{2-[3-oxo-3-(pyrrolidin-1-yl)propyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl}acetate
• IUPAC传统名: methyl 2-{2-[3-oxo-3-(pyrrolidin-1-yl)propyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl}acetate
• 别名: methyl [2-[3-oxo-3-(1-pyrrolidinyl)propyl]-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepin-5(6H)-yl]acetate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.52169645
• LogD (pH = 7.4): -0.22812748
• Log P: -0.22274418
• 摩尔折射率: 101.7731 cm^3
• 极化性: 34.910583 Å^3
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.5
• LOG S: -2.07
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 6