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

• ChemBase编号: 631449
• 分子式: C17H22N4O4S
• 平均质量: 378.44598
• 单一同位素质量: 378.1361762
• SMILES: S(=O)(=O)(N1Cc2n(nc(c2)CNC(=O)c2ccc(cc2)CO)CCC1)C
• Canonical SMILES: OCc1ccc(cc1)C(=O)NCc1nn2c(c1)CN(CCC2)S(=O)(=O)C
• InChI: InChI=1S/C17H22N4O4S/c1-26(24,25)20-7-2-8-21-16(11-20)9-15(19-21)10-18-17(23)14-5-3-13(12-22)4-6-14/h3-6,9,22H,2,7-8,10-12H2,1H3,(H,18,23)
• InChIKey: ZUQUFPGEQIUIFK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.485718
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.0142449
• LogD (pH = 7.4): -1.0142171
• Log P: -1.0142167
• 摩尔折射率: 109.0316 cm^3
• 极化性: 37.720997 Å^3
• 极化表面积: 104.53 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: 2
• Log P: -0.7
• LOG S: -2.67
• 极化表面积: 104.53 Å^2
• 可自由旋转的化学键: 4