N,N-dimethyl-2-{[2-(methylsulfanyl)acetamido]methyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide

• ChemBase编号: 555705
• 分子式: C14H23N5O2S
• 平均质量: 325.42972
• 单一同位素质量: 325.157246
• SMILES: c12n(nc(c1)CNC(=O)CSC)CCCN(C(=O)N(C)C)C2
• Canonical SMILES: CSCC(=O)NCc1nn2c(c1)CN(CCC2)C(=O)N(C)C
• InChI: InChI=1S/C14H23N5O2S/c1-17(2)14(21)18-5-4-6-19-12(9-18)7-11(16-19)8-15-13(20)10-22-3/h7H,4-6,8-10H2,1-3H3,(H,15,20)
• InChIKey: QLUKTPCJACRBIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-{[2-(methylsulfanyl)acetamido]methyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide
• IUPAC传统名: N,N-dimethyl-2-{[2-(methylsulfanyl)acetamido]methyl}-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide
• 别名: N,N-dimethyl-2-({[(methylthio)acetyl]amino}methyl)-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepine-5(6H)-carboxamide

理论计算性质

JChem

• LogD (pH = 7.4): -0.86869943
• Log P: -0.86869895
• 摩尔折射率: 98.8945 cm^3
• 极化性: 33.322807 Å^3
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 13.817053
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.8687273

Provided by Chembridge

• Log P: -0.63
• LOG S: -2.35
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 1