N-({5-acetyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2-hydroxy-4-(methylsulfanyl)butanamide

• ChemBase编号: 354207
• 分子式: C15H24N4O3S
• 平均质量: 340.44106
• 单一同位素质量: 340.15691165
• SMILES: c12n(nc(c1)CNC(=O)C(CCSC)O)CCCN(C2)C(=O)C
• Canonical SMILES: CSCCC(C(=O)NCc1nn2c(c1)CN(CCC2)C(=O)C)O
• InChI: InChI=1S/C15H24N4O3S/c1-11(20)18-5-3-6-19-13(10-18)8-12(17-19)9-16-15(22)14(21)4-7-23-2/h8,14,21H,3-7,9-10H2,1-2H3,(H,16,22)
• InChIKey: GHCPEZITDRUZND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({5-acetyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2-hydroxy-4-(methylsulfanyl)butanamide
• IUPAC传统名: N-({5-acetyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2-hydroxy-4-(methylsulfanyl)butanamide
• 别名: N-[(5-acetyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-2-hydroxy-4-(methylthio)butanamide

理论计算性质

JChem

• Acid pKa: 12.835729
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.193164
• LogD (pH = 7.4): -1.1931374
• Log P: -1.1931356
• 摩尔折射率: 101.229 cm^3
• 极化性: 34.65546 Å^3
• 极化表面积: 87.46 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: 2
• Log P: -0.86
• LOG S: -2.26
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 6