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

• ChemBase编号: 683451
• 分子式: C18H24N4O2S
• 平均质量: 360.47376
• 单一同位素质量: 360.16199703
• SMILES: c12n(nc(c1)CNS(=O)(=O)C)CCCN(C2)Cc1cc(C=C)ccc1
• Canonical SMILES: C=Cc1cccc(c1)CN1CCCn2c(C1)cc(n2)CNS(=O)(=O)C
• InChI: InChI=1S/C18H24N4O2S/c1-3-15-6-4-7-16(10-15)13-21-8-5-9-22-18(14-21)11-17(20-22)12-19-25(2,23)24/h3-4,6-7,10-11,19H,1,5,8-9,12-14H2,2H3
• InChIKey: JKIKRCCHDZQHAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({5-[(3-ethenylphenyl)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)methanesulfonamide
• IUPAC传统名: N-({5-[(3-ethenylphenyl)methyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)methanesulfonamide
• 别名: N-{[5-(3-vinylbenzyl)-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: 10.19421
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.86366355
• LogD (pH = 7.4): 0.7753308
• Log P: 1.1332395
• 摩尔折射率: 111.5729 cm^3
• 极化性: 39.15282 Å^3
• 极化表面积: 67.23 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: 4
• 质子供体: 1
• Log P: 0.63
• LOG S: -1.36
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5