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

• ChemBase编号: 627532
• 分子式: C17H28N4OS
• 平均质量: 336.49542
• 单一同位素质量: 336.19838254
• SMILES: c12n(nc(c1)CNC(=O)C1CCC1)CCCN(C2)CCCSC
• Canonical SMILES: CSCCCN1CCCn2c(C1)cc(n2)CNC(=O)C1CCC1
• InChI: InChI=1S/C17H28N4OS/c1-23-10-4-8-20-7-3-9-21-16(13-20)11-15(19-21)12-18-17(22)14-5-2-6-14/h11,14H,2-10,12-13H2,1H3,(H,18,22)
• InChIKey: SPRXNQDEWMFUTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({5-[3-(methylsulfanyl)propyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)cyclobutanecarboxamide
• IUPAC传统名: N-({5-[3-(methylsulfanyl)propyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)cyclobutanecarboxamide
• 别名: N-({5-[3-(methylthio)propyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)cyclobutanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.275444
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.367164
• LogD (pH = 7.4): 0.39960012
• Log P: 1.4096267
• 摩尔折射率: 107.5105 cm^3
• 极化性: 37.169323 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.71
• LOG S: -2.26
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7