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

• ChemBase编号: 580561
• 分子式: C16H27N5O3
• 平均质量: 337.41728
• 单一同位素质量: 337.21138975
• SMILES: c12n(nc(c1)CNC(=O)OCCCC)CCCN(C(=O)N(C)C)C2
• Canonical SMILES: CCCCOC(=O)NCc1nn2c(c1)CN(CCC2)C(=O)N(C)C
• InChI: InChI=1S/C16H27N5O3/c1-4-5-9-24-15(22)17-11-13-10-14-12-20(16(23)19(2)3)7-6-8-21(14)18-13/h10H,4-9,11-12H2,1-3H3,(H,17,22)
• InChIKey: OREZGSHYCQKABF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: butyl N-{[5-(dimethylcarbamoyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}carbamate
• IUPAC传统名: butyl N-{[5-(dimethylcarbamoyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}carbamate
• 别名: butyl ({5-[(dimethylamino)carbonyl]-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: 14.018102
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.46088827
• LogD (pH = 7.4): 0.46091613
• Log P: 0.46091658
• 摩尔折射率: 101.9115 cm^3
• 极化性: 34.645798 Å^3
• 极化表面积: 79.7 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: 4
• 质子供体: 1
• Log P: 1.15
• LOG S: -2.64
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 6