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

• ChemBase编号: 820000
• 分子式: C19H30N4O2
• 平均质量: 346.4671
• 单一同位素质量: 346.23687622
• SMILES: c12n(nc(c1)CNC(=O)C(CCC)C)CCCN(C(=O)C1CCC1)C2
• Canonical SMILES: CCCC(C(=O)NCc1nn2c(c1)CN(CCC2)C(=O)C1CCC1)C
• InChI: InChI=1S/C19H30N4O2/c1-3-6-14(2)18(24)20-12-16-11-17-13-22(9-5-10-23(17)21-16)19(25)15-7-4-8-15/h11,14-15H,3-10,12-13H2,1-2H3,(H,20,24)
• InChIKey: BMJSJLYMWXLYCU-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)-2-methylpentanamide
• IUPAC传统名: N-({5-cyclobutanecarbonyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2-methylpentanamide
• 别名: N-{[5-(cyclobutylcarbonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-2-methylpentanamide

理论计算性质

JChem

• Acid pKa: 14.243677
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7609154
• LogD (pH = 7.4): 1.7609438
• Log P: 1.7609441
• 摩尔折射率: 108.3478 cm^3
• 极化性: 37.56357 Å^3
• 极化表面积: 67.23 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: 3
• 质子供体: 1
• Log P: 1.05
• LOG S: -2.62
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6