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

• ChemBase编号: 653299
• 分子式: C19H30N4O3
• 平均质量: 362.4665
• 单一同位素质量: 362.23179084
• SMILES: c12n(nc(c1)CNC(=O)C(OCCC)C)CCCN(C(=O)C1CCC1)C2
• Canonical SMILES: CCCOC(C(=O)NCc1nn2c(c1)CN(CCC2)C(=O)C1CCC1)C
• InChI: InChI=1S/C19H30N4O3/c1-3-10-26-14(2)18(24)20-12-16-11-17-13-22(8-5-9-23(17)21-16)19(25)15-6-4-7-15/h11,14-15H,3-10,12-13H2,1-2H3,(H,20,24)
• InChIKey: CCEBZQAWIRYAHC-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-propoxypropanamide
• IUPAC传统名: N-({5-cyclobutanecarbonyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2-propoxypropanamide
• 别名: N-{[5-(cyclobutylcarbonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-2-propoxypropanamide

理论计算性质

JChem

• Acid pKa: 13.175732
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.90222913
• LogD (pH = 7.4): 0.9022568
• Log P: 0.90225774
• 摩尔折射率: 110.1643 cm^3
• 极化性: 38.276684 Å^3
• 极化表面积: 76.46 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: 4
• 质子供体: 1
• Log P: 0.37
• LOG S: -2.16
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 7