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

• ChemBase编号: 669525
• 分子式: C19H32N4OS
• 平均质量: 364.54858
• 单一同位素质量: 364.22968266
• SMILES: c12n(nc(c1)CNC(=O)CCSCC)CCCN(C2)C1CCCCC1
• Canonical SMILES: CCSCCC(=O)NCc1nn2c(c1)CN(CCC2)C1CCCCC1
• InChI: InChI=1S/C19H32N4OS/c1-2-25-12-9-19(24)20-14-16-13-18-15-22(10-6-11-23(18)21-16)17-7-4-3-5-8-17/h13,17H,2-12,14-15H2,1H3,(H,20,24)
• InChIKey: LNTOZQCKJUCWAY-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-(ethylsulfanyl)propanamide
• IUPAC传统名: N-({5-cyclohexyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-3-(ethylsulfanyl)propanamide
• 别名: N-[(5-cyclohexyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-3-(ethylthio)propanamide

理论计算性质

JChem

• Acid pKa: 15.534693
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.29936332
• LogD (pH = 7.4): 1.4738721
• Log P: 2.2874694
• 摩尔折射率: 116.5662 cm^3
• 极化性: 40.852528 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: 2.11
• LOG S: -3.66
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7