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

• ChemBase编号: 826887
• 分子式: C18H27N5O3
• 平均质量: 361.43868
• 单一同位素质量: 361.21138975
• SMILES: c12n(nc(c1)CNC(=O)CCC(=O)NC)CCCN(C(=O)C1CCC1)C2
• Canonical SMILES: CNC(=O)CCC(=O)NCc1nn2c(c1)CN(CCC2)C(=O)C1CCC1
• InChI: InChI=1S/C18H27N5O3/c1-19-16(24)6-7-17(25)20-11-14-10-15-12-22(8-3-9-23(15)21-14)18(26)13-4-2-5-13/h10,13H,2-9,11-12H2,1H3,(H,19,24)(H,20,25)
• InChIKey: GJEHUXYKXVEHOU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.905044
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.1301478
• LogD (pH = 7.4): -1.1301194
• Log P: -1.1301191
• 摩尔折射率: 107.5566 cm^3
• 极化性: 36.982826 Å^3
• 极化表面积: 96.33 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: 2
• Log P: -1.85
• LOG S: -1.56
• 极化表面积: 96.33 Å^2
• 可自由旋转的化学键: 6