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

• ChemBase编号: 594810
• 分子式: C16H23N5O2S
• 平均质量: 349.45112
• 单一同位素质量: 349.157246
• SMILES: S(=O)(=O)(N(Cc1ccccc1)C)NCc1nn2c(c1)CNCCC2
• Canonical SMILES: CN(S(=O)(=O)NCc1nn2c(c1)CNCCC2)Cc1ccccc1
• InChI: InChI=1S/C16H23N5O2S/c1-20(13-14-6-3-2-4-7-14)24(22,23)18-11-15-10-16-12-17-8-5-9-21(16)19-15/h2-4,6-7,10,17-18H,5,8-9,11-13H2,1H3
• InChIKey: LYSNTZRLSPTFJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [benzyl(methyl)sulfamoyl]({4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl})amine
• IUPAC传统名: [benzyl(methyl)sulfamoyl]({4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl})amine
• 别名: N-benzyl-N-methyl-N'-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)sulfamide

理论计算性质

JChem

• Acid pKa: 9.999354
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.8790927
• LogD (pH = 7.4): -1.2505163
• Log P: -0.18937297
• 摩尔折射率: 105.16 cm^3
• 极化性: 37.17498 Å^3
• 极化表面积: 79.26 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: 4
• 质子供体: 2
• Log P: -0.13
• LOG S: -1.94
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 4