4-{[2-(methanesulfonamidomethyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl]methyl}benzoic acid

• ChemBase编号: 725066
• 分子式: C17H22N4O4S
• 平均质量: 378.44598
• 单一同位素质量: 378.1361762
• SMILES: c12n(nc(c1)CNS(=O)(=O)C)CCCN(C2)Cc1ccc(C(=O)O)cc1
• Canonical SMILES: OC(=O)c1ccc(cc1)CN1CCCn2c(C1)cc(n2)CNS(=O)(=O)C
• InChI: InChI=1S/C17H22N4O4S/c1-26(24,25)18-10-15-9-16-12-20(7-2-8-21(16)19-15)11-13-3-5-14(6-4-13)17(22)23/h3-6,9,18H,2,7-8,10-12H2,1H3,(H,22,23)
• InChIKey: VMNXIISHDNIRED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[2-(methanesulfonamidomethyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl]methyl}benzoic acid
• IUPAC传统名: 4-{[2-(methanesulfonamidomethyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl]methyl}benzoic acid
• 别名: 4-{[2-{[(methylsulfonyl)amino]methyl}-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepin-5(6H)-yl]methyl}benzoic acid

理论计算性质

JChem

• Acid pKa: 4.0129423
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.6225321
• LogD (pH = 7.4): -2.7984543
• Log P: -2.6214373
• 摩尔折射率: 109.1428 cm^3
• 极化性: 38.028313 Å^3
• 极化表面积: 104.53 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: 6
• 质子供体: 2
• Log P: -0.18
• LOG S: -3.12
• 极化表面积: 104.53 Å^2
• 可自由旋转的化学键: 5