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

• ChemBase编号: 525584
• 分子式: C16H26N4O3S
• 平均质量: 354.46764
• 单一同位素质量: 354.17256171
• SMILES: S(=O)(=O)(N1Cc2n(nc(c2)CNC(=O)CC2CCCC2)CCC1)C
• Canonical SMILES: O=C(CC1CCCC1)NCc1nn2c(c1)CN(CCC2)S(=O)(=O)C
• InChI: InChI=1S/C16H26N4O3S/c1-24(22,23)19-7-4-8-20-15(12-19)10-14(18-20)11-17-16(21)9-13-5-2-3-6-13/h10,13H,2-9,11-12H2,1H3,(H,17,21)
• InChIKey: BUOFFOPSCMQURE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.080696
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.24353458
• LogD (pH = 7.4): -0.24350668
• Log P: -0.24350633
• 摩尔折射率: 102.7215 cm^3
• 极化性: 36.19092 Å^3
• 极化表面积: 84.3 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: 4
• 质子供体: 1
• Log P: 0.3
• LOG S: -3.35
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 4