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

• ChemBase编号: 487409
• 分子式: C19H30N4O
• 平均质量: 330.4677
• 单一同位素质量: 330.2419616
• SMILES: c12n(nc(c1)CNC(=O)C1CCC1)CCCN(C2)C1CCCCC1
• Canonical SMILES: O=C(C1CCC1)NCc1cc2n(n1)CCCN(C2)C1CCCCC1
• InChI: InChI=1S/C19H30N4O/c24-19(15-6-4-7-15)20-13-16-12-18-14-22(10-5-11-23(18)21-16)17-8-2-1-3-9-17/h12,15,17H,1-11,13-14H2,(H,20,24)
• InChIKey: IMCGYTVDVFRATE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.316885
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.38617167
• LogD (pH = 7.4): 1.3870636
• Log P: 2.200661
• 摩尔折射率: 106.6874 cm^3
• 极化性: 37.06227 Å^3
• 极化表面积: 50.16 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: 1.64
• LOG S: -3.01
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4