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

• ChemBase编号: 819606
• 分子式: C18H21N5O2S
• 平均质量: 371.45664
• 单一同位素质量: 371.14159594
• SMILES: c12n(nc(c1)CNS(=O)(=O)C)CCCN(c1nc3c(cc1)cccc3)C2
• Canonical SMILES: CS(=O)(=O)NCc1nn2c(c1)CN(CCC2)c1ccc2c(n1)cccc2
• InChI: InChI=1S/C18H21N5O2S/c1-26(24,25)19-12-15-11-16-13-22(9-4-10-23(16)21-15)18-8-7-14-5-2-3-6-17(14)20-18/h2-3,5-8,11,19H,4,9-10,12-13H2,1H3
• InChIKey: FPJPDSBMCNLDQM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.192594
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9015193
• LogD (pH = 7.4): 1.3058568
• Log P: 1.3152966
• 摩尔折射率: 112.0073 cm^3
• 极化性: 40.019398 Å^3
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.39
• LOG S: -2.88
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 3