2-(2-oxopiperidin-1-yl)-N-({5-propyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)acetamide

• ChemBase编号: 601734
• 分子式: C18H29N5O2
• 平均质量: 347.45516
• 单一同位素质量: 347.23212519
• SMILES: c12n(nc(c1)CNC(=O)CN1C(=O)CCCC1)CCCN(C2)CCC
• Canonical SMILES: CCCN1CCCn2c(C1)cc(n2)CNC(=O)CN1CCCCC1=O
• InChI: InChI=1S/C18H29N5O2/c1-2-7-21-8-5-10-23-16(13-21)11-15(20-23)12-19-17(24)14-22-9-4-3-6-18(22)25/h11H,2-10,12-14H2,1H3,(H,19,24)
• InChIKey: PLTREFWRRYEZFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-oxopiperidin-1-yl)-N-({5-propyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)acetamide
• IUPAC传统名: 2-(2-oxopiperidin-1-yl)-N-({5-propyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)acetamide
• 别名: 2-(2-oxopiperidin-1-yl)-N-[(5-propyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]acetamide

理论计算性质

JChem

• 极化性: 37.17663 Å^3
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 13.774142
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.085795
• LogD (pH = 7.4): -1.3482289
• Log P: -0.1536797
• 摩尔折射率: 108.1421 cm^3

Provided by Chembridge

• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1
• Log P: -0.1
• LOG S: -2.96