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

• ChemBase编号: 750730
• 分子式: C15H27N5O3S
• 平均质量: 357.47158
• 单一同位素质量: 357.18346075
• SMILES: S(=O)(=O)(N1Cc2n(nc(c2)CNC(=O)N[C@@H](C(C)C)C)CCC1)C
• Canonical SMILES: O=C(N[C@@H](C(C)C)C)NCc1nn2c(c1)CN(CCC2)S(=O)(=O)C
• InChI: InChI=1S/C15H27N5O3S/c1-11(2)12(3)17-15(21)16-9-13-8-14-10-19(24(4,22)23)6-5-7-20(14)18-13/h8,11-12H,5-7,9-10H2,1-4H3,(H2,16,17,21)/t12-/m1/s1
• InChIKey: NIOOKVRCBSUKFH-GFCCVEGCSA-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-[(2R)-3-methylbutan-2-yl]urea
• IUPAC传统名: 1-({5-methanesulfonyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-3-[(2R)-3-methylbutan-2-yl]urea
• 别名: N-[(1R)-1,2-dimethylpropyl]-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: 14.413563
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.5500608
• LogD (pH = 7.4): -0.55003303
• Log P: -0.5500326
• 摩尔折射率: 103.2816 cm^3
• 极化性: 36.229744 Å^3
• 极化表面积: 96.33 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: 0.05
• LOG S: -3.16
• 极化表面积: 96.33 Å^2
• 可自由旋转的化学键: 4