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

• ChemBase编号: 378614
• 分子式: C14H24N4O4S
• 平均质量: 344.42976
• 单一同位素质量: 344.15182627
• SMILES: S(=O)(=O)(N1Cc2n(nc(c2)CNC(=O)CCOCC)CCC1)C
• Canonical SMILES: CCOCCC(=O)NCc1nn2c(c1)CN(CCC2)S(=O)(=O)C
• InChI: InChI=1S/C14H24N4O4S/c1-3-22-8-5-14(19)15-10-12-9-13-11-17(23(2,20)21)6-4-7-18(13)16-12/h9H,3-8,10-11H2,1-2H3,(H,15,19)
• InChIKey: ASUOIMSGHTXFHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethoxy-N-({5-methanesulfonyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)propanamide
• IUPAC传统名: 3-ethoxy-N-({5-methanesulfonyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)propanamide
• 别名: 3-ethoxy-N-{[5-(methylsulfonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}propanamide

理论计算性质

JChem

• LogD (pH = 5.5): -1.6813704
• LogD (pH = 7.4): -1.6813427
• Log P: -1.6813422
• 摩尔折射率: 97.4466 cm^3
• 极化性: 33.97974 Å^3
• 极化表面积: 93.53 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 13.8418255
• 质子受体: 5
• 质子供体: 1

Provided by Chembridge

• Log P: -1.18
• LOG S: -2.01
• 极化表面积: 93.53 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1