6-cyano-N-({5-cyclobutanecarbonyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)pyridine-3-carboxamide

• ChemBase编号: 835690
• 分子式: C20H22N6O2
• 平均质量: 378.42768
• 单一同位素质量: 378.18042397
• SMILES: c12n(nc(c1)CNC(=O)c1cnc(C#N)cc1)CCCN(C(=O)C1CCC1)C2
• Canonical SMILES: N#Cc1ccc(cn1)C(=O)NCc1nn2c(c1)CN(CCC2)C(=O)C1CCC1
• InChI: InChI=1S/C20H22N6O2/c21-10-16-6-5-15(11-22-16)19(27)23-12-17-9-18-13-25(7-2-8-26(18)24-17)20(28)14-3-1-4-14/h5-6,9,11,14H,1-4,7-8,12-13H2,(H,23,27)
• InChIKey: DHYWSEUSDPWNBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-cyano-N-({5-cyclobutanecarbonyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)pyridine-3-carboxamide
• IUPAC传统名: 6-cyano-N-({5-cyclobutanecarbonyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)pyridine-3-carboxamide
• 别名: 6-cyano-N-{[5-(cyclobutylcarbonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}nicotinamide

理论计算性质

JChem

• Acid pKa: 13.419498
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.50670415
• LogD (pH = 7.4): 0.5067325
• Log P: 0.50673324
• 摩尔折射率: 113.8076 cm^3
• 极化性: 38.705727 Å^3
• 极化表面积: 103.91 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: 5
• 质子供体: 1
• Log P: 0.45
• LOG S: -2.61
• 极化表面积: 103.91 Å^2
• 可自由旋转的化学键: 4