2-[(cyclopropylmethyl)sulfanyl]-N-({5-methanesulfonyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)acetamide

• ChemBase编号: 569659
• 分子式: C15H24N4O3S2
• 平均质量: 372.50606
• 单一同位素质量: 372.12898265
• SMILES: S(=O)(=O)(N1Cc2n(nc(c2)CNC(=O)CSCC2CC2)CCC1)C
• Canonical SMILES: O=C(NCc1nn2c(c1)CN(CCC2)S(=O)(=O)C)CSCC1CC1
• InChI: InChI=1S/C15H24N4O3S2/c1-24(21,22)18-5-2-6-19-14(9-18)7-13(17-19)8-16-15(20)11-23-10-12-3-4-12/h7,12H,2-6,8-11H2,1H3,(H,16,20)
• InChIKey: SPOFIHCXLVFGEC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.505706
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8106956
• LogD (pH = 7.4): -0.81066805
• Log P: -0.8106674
• 摩尔折射率: 106.0166 cm^3
• 极化性: 37.42906 Å^3
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.1
• LOG S: -3.14
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 6