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

• ChemBase编号: 466002
• 分子式: C15H26N4O4S
• 平均质量: 358.45634
• 单一同位素质量: 358.16747633
• SMILES: S(=O)(=O)(N1Cc2n(nc(c2)CNC(=O)C(OC(C)C)C)CCC1)C
• Canonical SMILES: CC(OC(C(=O)NCc1nn2c(c1)CN(CCC2)S(=O)(=O)C)C)C
• InChI: InChI=1S/C15H26N4O4S/c1-11(2)23-12(3)15(20)16-9-13-8-14-10-18(24(4,21)22)6-5-7-19(14)17-13/h8,11-12H,5-7,9-10H2,1-4H3,(H,16,20)
• InChIKey: HZNOWYNGOUFKSO-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-(propan-2-yloxy)propanamide
• IUPAC传统名: 2-isopropoxy-N-({5-methanesulfonyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)propanamide
• 别名: 2-isopropoxy-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

• Acid pKa: 12.889881
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.93304384
• LogD (pH = 7.4): -0.93301725
• Log P: -0.9330157
• 摩尔折射率: 101.6599 cm^3
• 极化性: 35.807022 Å^3
• 极化表面积: 93.53 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.64
• LOG S: -2.58
• 极化表面积: 93.53 Å^2
• 可自由旋转的化学键: 5