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

• ChemBase编号: 453633
• 分子式: C22H30N4O2
• 平均质量: 382.4992
• 单一同位素质量: 382.23687622
• SMILES: c12n(nc(c1)CNC(=O)COc1ccccc1)CCCN(C2)C1CCCCC1
• Canonical SMILES: O=C(COc1ccccc1)NCc1nn2c(c1)CN(CCC2)C1CCCCC1
• InChI: InChI=1S/C22H30N4O2/c27-22(17-28-21-10-5-2-6-11-21)23-15-18-14-20-16-25(12-7-13-26(20)24-18)19-8-3-1-4-9-19/h2,5-6,10-11,14,19H,1,3-4,7-9,12-13,15-17H2,(H,23,27)
• InChIKey: MICGQRDZVXAVDL-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-phenoxyacetamide
• IUPAC传统名: N-({5-cyclohexyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2-phenoxyacetamide
• 别名: N-[(5-cyclohexyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-2-phenoxyacetamide

理论计算性质

JChem

• Acid pKa: 13.2467785
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.093632475
• LogD (pH = 7.4): 1.6796019
• Log P: 2.4931996
• 摩尔折射率: 120.6493 cm^3
• 极化性: 42.53806 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: 2.84
• LOG S: -4.41
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6