1-cyclopentyl-4-{[5-(2-ethoxyacetyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}piperazin-2-one

• ChemBase编号: 387185
• 分子式: C21H33N5O3
• 平均质量: 403.51842
• 单一同位素质量: 403.25833994
• SMILES: c12n(nc(c1)CN1CC(=O)N(CC1)C1CCCC1)CCCN(C2)C(=O)COCC
• Canonical SMILES: CCOCC(=O)N1CCCn2c(C1)cc(n2)CN1CCN(C(=O)C1)C1CCCC1
• InChI: InChI=1S/C21H33N5O3/c1-2-29-16-21(28)24-8-5-9-26-19(14-24)12-17(22-26)13-23-10-11-25(20(27)15-23)18-6-3-4-7-18/h12,18H,2-11,13-16H2,1H3
• InChIKey: STDBROUBHGFTRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-4-{[5-(2-ethoxyacetyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}piperazin-2-one
• IUPAC传统名: 1-cyclopentyl-4-{[5-(2-ethoxyacetyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}piperazin-2-one
• 别名: 1-cyclopentyl-4-{[5-(ethoxyacetyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-2-piperazinone

理论计算性质

JChem

• Acid pKa: 19.767284
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.18412651
• LogD (pH = 7.4): -0.11598402
• Log P: -0.115042284
• 摩尔折射率: 121.9161 cm^3
• 极化性: 42.756977 Å^3
• 极化表面积: 70.91 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: 0.19
• LOG S: -3.61
• 极化表面积: 70.91 Å^2
• 可自由旋转的化学键: 6