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

• ChemBase编号: 484243
• 分子式: C18H30N4O2
• 平均质量: 334.4564
• 单一同位素质量: 334.23687622
• SMILES: c12n(nc(c1)CNC(=O)OCCC)CCCN(C2)C1CCCCC1
• Canonical SMILES: CCCOC(=O)NCc1nn2c(c1)CN(CCC2)C1CCCCC1
• InChI: InChI=1S/C18H30N4O2/c1-2-11-24-18(23)19-13-15-12-17-14-21(9-6-10-22(17)20-15)16-7-4-3-5-8-16/h12,16H,2-11,13-14H2,1H3,(H,19,23)
• InChIKey: LJDDXIRYFDWVPU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.097377
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.11189656
• LogD (pH = 7.4): 1.6613379
• Log P: 2.4749174
• 摩尔折射率: 105.5834 cm^3
• 极化性: 36.647808 Å^3
• 极化表面积: 59.39 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: 4
• 质子供体: 1
• Log P: 2.7
• LOG S: -2.94
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6