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

• ChemBase编号: 645787
• 分子式: C20H33N5O2
• 平均质量: 375.50832
• 单一同位素质量: 375.26342532
• SMILES: c12n(nc(c1)CNC(=O)CN1CCOCC1)CCCN(C2)C1CCCCC1
• Canonical SMILES: O=C(CN1CCOCC1)NCc1nn2c(c1)CN(CCC2)C1CCCCC1
• InChI: InChI=1S/C20H33N5O2/c26-20(16-23-9-11-27-12-10-23)21-14-17-13-19-15-24(7-4-8-25(19)22-17)18-5-2-1-3-6-18/h13,18H,1-12,14-16H2,(H,21,26)
• InChIKey: VJBWEQKXODXWEU-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)-2-(morpholin-4-yl)acetamide
• IUPAC传统名: N-({5-cyclohexyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2-(morpholin-4-yl)acetamide
• 别名: N-[(5-cyclohexyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-2-morpholin-4-ylacetamide

理论计算性质

JChem

• Acid pKa: 13.776936
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.1389236
• LogD (pH = 7.4): -0.16751759
• Log P: 0.6492941
• 摩尔折射率: 117.1907 cm^3
• 极化性: 41.12972 Å^3
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.7
• LOG S: -2.54
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 5