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

• ChemBase编号: 405988
• 分子式: C18H30N4OS
• 平均质量: 350.522
• 单一同位素质量: 350.2140326
• SMILES: c12n(nc(c1)CNC(=O)CCSC)CCCN(C2)C1CCCCC1
• Canonical SMILES: CSCCC(=O)NCc1nn2c(c1)CN(CCC2)C1CCCCC1
• InChI: InChI=1S/C18H30N4OS/c1-24-11-8-18(23)19-13-15-12-17-14-21(9-5-10-22(17)20-15)16-6-3-2-4-7-16/h12,16H,2-11,13-14H2,1H3,(H,19,23)
• InChIKey: ONIUBEOECRQCMM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.4934
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.5523933
• LogD (pH = 7.4): 1.220842
• Log P: 2.0344393
• 摩尔折射率: 111.7684 cm^3
• 极化性: 39.010246 Å^3
• 极化表面积: 50.16 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: 1.58
• LOG S: -3.1
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6