N-({5-cyclohexyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2-(propan-2-ylsulfanyl)acetamide

• ChemBase编号: 566268
• 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)CSC(C)C)CCCN(C2)C1CCCCC1
• Canonical SMILES: O=C(NCc1nn2c(c1)CN(CCC2)C1CCCCC1)CSC(C)C
• InChI: InChI=1S/C19H32N4OS/c1-15(2)25-14-19(24)20-12-16-11-18-13-22(9-6-10-23(18)21-16)17-7-4-3-5-8-17/h11,15,17H,3-10,12-14H2,1-2H3,(H,20,24)
• InChIKey: OKMKLVITZAWYRU-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)-2-(propan-2-ylsulfanyl)acetamide
• IUPAC传统名: N-({5-cyclohexyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2-(isopropylsulfanyl)acetamide
• 别名: N-[(5-cyclohexyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-2-(isopropylthio)acetamide

理论计算性质

JChem

• Acid pKa: 14.037129
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.43113476
• LogD (pH = 7.4): 1.3421004
• Log P: 2.1556976
• 摩尔折射率: 116.4332 cm^3
• 极化性: 40.85634 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: 2.32
• LOG S: -3.84
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6