4-{[(4-cyanophenyl)(4H-1,2,4-triazol-4-yl)amino]methyl}phenyl sulfamate

• ChemBase编号: 4166
• 分子式: C16H14N6O3S
• 平均质量: 370.38576
• 单一同位素质量: 370.08480934
• SMILES: S(=O)(=O)(Oc1ccc(CN(n2cnnc2)c2ccc(cc2)C#N)cc1)N
• Canonical SMILES: N#Cc1ccc(cc1)N(n1cnnc1)Cc1ccc(cc1)OS(=O)(=O)N
• InChI: InChI=1S/C16H14N6O3S/c17-9-13-1-5-15(6-2-13)22(21-11-19-20-12-21)10-14-3-7-16(8-4-14)25-26(18,23)24/h1-8,11-12H,10H2,(H2,18,23,24)
• InChIKey: WEXGHQDVDVWOIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(4-cyanophenyl)(4H-1,2,4-triazol-4-yl)amino]methyl}phenyl sulfamate
• IUPAC传统名: 4-{[(4-cyanophenyl)(1,2,4-triazol-4-yl)amino]methyl}phenyl sulfamate
• 别名: 4-[(4-O-SULFAMOYLBENZYL)(4-CYANOPHENYL)AMINO]-4H-[1,2,4]-TRIAZOLE

登记号

• PubChem SID: 46507413; 160967598
• PubChem CID: 4369413

理论计算性质

JChem

• Acid pKa: 10.790623
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.60104537
• LogD (pH = 7.4): 0.6009772
• Log P: 0.6011347
• 摩尔折射率: 107.9679 cm^3
• 极化性: 36.29283 Å^3
• 极化表面积: 127.13 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 1.52
• LOG S: -3.19
• 溶解度: 2.39e-01 g/l

详细说明

DrugBank - DB04601

Drug information: experimental