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

• ChemBase编号: 608866
• 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)Cc2cc(O)ccc2)CCC1)C
• Canonical SMILES: O=C(Cc1cccc(c1)O)NCc1nn2c(c1)CN(CCC2)S(=O)(=O)C
• InChI: InChI=1S/C17H22N4O4S/c1-26(24,25)20-6-3-7-21-15(12-20)10-14(19-21)11-18-17(23)9-13-4-2-5-16(22)8-13/h2,4-5,8,10,22H,3,6-7,9,11-12H2,1H3,(H,18,23)
• InChIKey: AKKXCDDOZKOXGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-hydroxyphenyl)-N-({5-methanesulfonyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)acetamide
• IUPAC传统名: 2-(3-hydroxyphenyl)-N-({5-methanesulfonyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)acetamide
• 别名: 2-(3-hydroxyphenyl)-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: 9.438054
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.5703448
• LogD (pH = 7.4): -0.5742044
• Log P: -0.57026684
• 摩尔折射率: 108.248 cm^3
• 极化性: 37.919106 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: -0.84
• LOG S: -1.97
• 极化表面积: 104.53 Å^2
• 可自由旋转的化学键: 4