2-methoxyethyl N-({5-cyclobutanecarbonyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)carbamate

• ChemBase编号: 529351
• 分子式: C17H26N4O4
• 平均质量: 350.41274
• 单一同位素质量: 350.19540533
• SMILES: c12n(nc(c1)CNC(=O)OCCOC)CCCN(C(=O)C1CCC1)C2
• Canonical SMILES: COCCOC(=O)NCc1nn2c(c1)CN(CCC2)C(=O)C1CCC1
• InChI: InChI=1S/C17H26N4O4/c1-24-8-9-25-17(23)18-11-14-10-15-12-20(6-3-7-21(15)19-14)16(22)13-4-2-5-13/h10,13H,2-9,11-12H2,1H3,(H,18,23)
• InChIKey: CJWMDXWKANWYFO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.772227
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.20057178
• LogD (pH = 7.4): 0.20059982
• Log P: 0.20060034
• 摩尔折射率: 102.6115 cm^3
• 极化性: 35.33754 Å^3
• 极化表面积: 85.69 Å^2
• 可自由旋转的化学键: 7
• 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: -3.1
• 极化表面积: 85.69 Å^2
• 可自由旋转的化学键: 7