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

• ChemBase编号: 537781
• 分子式: C15H22N6O3S
• 平均质量: 366.43858
• 单一同位素质量: 366.14740959
• SMILES: S(=O)(=O)(N1Cc2n(nc(c2)CNC(=O)C(n2nccc2)C)CCC1)C
• Canonical SMILES: O=C(C(n1cccn1)C)NCc1nn2c(c1)CN(CCC2)S(=O)(=O)C
• InChI: InChI=1S/C15H22N6O3S/c1-12(20-7-3-5-17-20)15(22)16-10-13-9-14-11-19(25(2,23)24)6-4-8-21(14)18-13/h3,5,7,9,12H,4,6,8,10-11H2,1-2H3,(H,16,22)
• InChIKey: JFKAUDWJJRLHMX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.828764
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4299755
• LogD (pH = 7.4): -1.4298453
• Log P: -1.4298422
• 摩尔折射率: 114.4414 cm^3
• 极化性: 36.002815 Å^3
• 极化表面积: 102.12 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: -1.19
• LOG S: -2.17
• 极化表面积: 102.12 Å^2
• 可自由旋转的化学键: 4