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

• ChemBase编号: 736461
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: c12n(nc(c1)CNC(=O)CCc1ncccc1)CCCN(C(=O)C1CCC1)C2
• Canonical SMILES: O=C(CCc1ccccn1)NCc1nn2c(c1)CN(CCC2)C(=O)C1CCC1
• InChI: InChI=1S/C21H27N5O2/c27-20(9-8-17-7-1-2-10-22-17)23-14-18-13-19-15-25(11-4-12-26(19)24-18)21(28)16-5-3-6-16/h1-2,7,10,13,16H,3-6,8-9,11-12,14-15H2,(H,23,27)
• InChIKey: ZBNKRRNFFZOZMY-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)-3-(pyridin-2-yl)propanamide
• IUPAC传统名: N-({5-cyclobutanecarbonyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-3-(pyridin-2-yl)propanamide
• 别名: N-{[5-(cyclobutylcarbonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-3-pyridin-2-ylpropanamide

理论计算性质

JChem

• Acid pKa: 15.083597
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.51724833
• LogD (pH = 7.4): 0.56282115
• Log P: 0.56343675
• 摩尔折射率: 116.6866 cm^3
• 极化性: 40.735466 Å^3
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.26
• LOG S: -1.77
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 6