3,3-dimethyl-1-({5-[3-(methylsulfanyl)propyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)urea

• ChemBase编号: 496756
• 分子式: C15H27N5OS
• 平均质量: 325.47278
• 单一同位素质量: 325.19363151
• SMILES: c12n(nc(c1)CNC(=O)N(C)C)CCCN(C2)CCCSC
• Canonical SMILES: CSCCCN1CCCn2c(C1)cc(n2)CNC(=O)N(C)C
• InChI: InChI=1S/C15H27N5OS/c1-18(2)15(21)16-11-13-10-14-12-19(7-5-9-22-3)6-4-8-20(14)17-13/h10H,4-9,11-12H2,1-3H3,(H,16,21)
• InChIKey: IMMLGNILZQJFAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,3-dimethyl-1-({5-[3-(methylsulfanyl)propyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)urea
• IUPAC传统名: 3,3-dimethyl-1-({5-[3-(methylsulfanyl)propyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)urea
• 别名: N,N-dimethyl-N'-({5-[3-(methylthio)propyl]-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: 15.022856
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.4777129
• LogD (pH = 7.4): -0.7109477
• Log P: 0.29906842
• 摩尔折射率: 103.9804 cm^3
• 极化性: 35.356613 Å^3
• 极化表面积: 53.4 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: 3
• 质子供体: 1
• Log P: 0.28
• LOG S: -3.12
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 6