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

• ChemBase编号: 727768
• 分子式: C22H27N5O
• 平均质量: 377.48268
• 单一同位素质量: 377.22156051
• SMILES: c12n(nc(c1)CNC(=O)c1ccc(C#N)cc1)CCCN(C2)C1CCCCC1
• Canonical SMILES: N#Cc1ccc(cc1)C(=O)NCc1nn2c(c1)CN(CCC2)C1CCCCC1
• InChI: InChI=1S/C22H27N5O/c23-14-17-7-9-18(10-8-17)22(28)24-15-19-13-21-16-26(11-4-12-27(21)25-19)20-5-2-1-3-6-20/h7-10,13,20H,1-6,11-12,15-16H2,(H,24,28)
• InChIKey: WXDQACRYOCEOHU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.337427
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.09973652
• LogD (pH = 7.4): 1.8729718
• Log P: 2.6865666
• 摩尔折射率: 121.0793 cm^3
• 极化性: 41.631176 Å^3
• 极化表面积: 73.95 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: 4
• 质子供体: 1
• Log P: 2.57
• LOG S: -4.41
• 极化表面积: 73.95 Å^2
• 可自由旋转的化学键: 4