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

• ChemBase编号: 762860
• 分子式: C19H28N4O2
• 平均质量: 344.45122
• 单一同位素质量: 344.22122616
• SMILES: c12n(nc(c1)CNC(=O)C1CCCC1)CCCN(C(=O)C1CCC1)C2
• Canonical SMILES: O=C(C1CCCC1)NCc1cc2n(n1)CCCN(C2)C(=O)C1CCC1
• InChI: InChI=1S/C19H28N4O2/c24-18(14-5-1-2-6-14)20-12-16-11-17-13-22(9-4-10-23(17)21-16)19(25)15-7-3-8-15/h11,14-15H,1-10,12-13H2,(H,20,24)
• InChIKey: UUMDNQCOEYPJBJ-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)cyclopentanecarboxamide
• IUPAC传统名: N-({5-cyclobutanecarbonyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)cyclopentanecarboxamide
• 别名: N-{[5-(cyclobutylcarbonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}cyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.138702
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2971896
• LogD (pH = 7.4): 1.2972178
• Log P: 1.2972183
• 摩尔折射率: 106.5456 cm^3
• 极化性: 36.84103 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.6
• LOG S: -2.22
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 4