[4-({4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}sulfamoyl)phenyl]urea

• ChemBase编号: 486875
• 分子式: C15H20N6O3S
• 平均质量: 364.4227
• 单一同位素质量: 364.13175953
• SMILES: S(=O)(=O)(NCc1nn2c(c1)CNCCC2)c1ccc(NC(=O)N)cc1
• Canonical SMILES: NC(=O)Nc1ccc(cc1)S(=O)(=O)NCc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C15H20N6O3S/c16-15(22)19-11-2-4-14(5-3-11)25(23,24)18-9-12-8-13-10-17-6-1-7-21(13)20-12/h2-5,8,17-18H,1,6-7,9-10H2,(H3,16,19,22)
• InChIKey: VSJCZHGMGSRUCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [4-({4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}sulfamoyl)phenyl]urea
• IUPAC传统名: 4-({4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}sulfamoyl)phenylurea
• 别名: 4-[(aminocarbonyl)amino]-N-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 10.190351
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -3.576657
• LogD (pH = 7.4): -1.9479293
• Log P: -0.8718263
• 摩尔折射率: 105.668 cm^3
• 极化性: 36.172478 Å^3
• 极化表面积: 131.14 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: 4
• Log P: -0.46
• LOG S: -2.77
• 极化表面积: 131.14 Å^2
• 可自由旋转的化学键: 4