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

• ChemBase编号: 335600
• 分子式: C16H29N5O3S
• 平均质量: 371.49816
• 单一同位素质量: 371.19911081
• SMILES: S(=O)(=O)(N1Cc2n(nc(c2)CNC(=O)N(C(C)C)C(C)C)CCC1)C
• Canonical SMILES: CC(N(C(=O)NCc1nn2c(c1)CN(CCC2)S(=O)(=O)C)C(C)C)C
• InChI: InChI=1S/C16H29N5O3S/c1-12(2)21(13(3)4)16(22)17-10-14-9-15-11-19(25(5,23)24)7-6-8-20(15)18-14/h9,12-13H,6-8,10-11H2,1-5H3,(H,17,22)
• InChIKey: AWLCTKKANAUTSU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.712832
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.44049698
• LogD (pH = 7.4): -0.44046918
• Log P: -0.44046882
• 摩尔折射率: 108.3501 cm^3
• 极化性: 38.06046 Å^3
• 极化表面积: 87.54 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: 1
• Log P: 0.54
• LOG S: -2.37
• 极化表面积: 87.54 Å^2
• 可自由旋转的化学键: 4