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

• ChemBase编号: 700779
• 分子式: C17H23N5O3S
• 平均质量: 377.46122
• 单一同位素质量: 377.15216062
• SMILES: S(=O)(=O)(N1Cc2n(nc(c2)CNC(=O)N(c2ccccc2)C)CCC1)C
• Canonical SMILES: O=C(N(c1ccccc1)C)NCc1nn2c(c1)CN(CCC2)S(=O)(=O)C
• InChI: InChI=1S/C17H23N5O3S/c1-20(15-7-4-3-5-8-15)17(23)18-12-14-11-16-13-21(26(2,24)25)9-6-10-22(16)19-14/h3-5,7-8,11H,6,9-10,12-13H2,1-2H3,(H,18,23)
• InChIKey: STNGSLKUSUOBSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({5-methanesulfonyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-1-methyl-1-phenylurea
• IUPAC传统名: 3-({5-methanesulfonyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-1-methyl-1-phenylurea
• 别名: N-methyl-N'-{[5-(methylsulfonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-N-phenylurea

理论计算性质

JChem

• Acid pKa: 15.451455
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.32930443
• LogD (pH = 7.4): -0.32927668
• Log P: -0.32927632
• 摩尔折射率: 109.7929 cm^3
• 极化性: 38.419914 Å^3
• 极化表面积: 87.54 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: -0.15
• LOG S: -3.13
• 极化表面积: 87.54 Å^2
• 可自由旋转的化学键: 3