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

• ChemBase编号: 549044
• 分子式: C22H30N4O
• 平均质量: 366.4998
• 单一同位素质量: 366.2419616
• SMILES: c12n(nc(c1)CNC(=O)Cc1ccccc1)CCCN(C2)C1CCCCC1
• Canonical SMILES: O=C(Cc1ccccc1)NCc1nn2c(c1)CN(CCC2)C1CCCCC1
• InChI: InChI=1S/C22H30N4O/c27-22(14-18-8-3-1-4-9-18)23-16-19-15-21-17-25(12-7-13-26(21)24-19)20-10-5-2-6-11-20/h1,3-4,8-9,15,20H,2,5-7,10-14,16-17H2,(H,23,27)
• InChIKey: UWZPGUHSVMUTHD-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-phenylacetamide
• IUPAC传统名: N-({5-cyclohexyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2-phenylacetamide
• 别名: N-[(5-cyclohexyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-2-phenylacetamide

理论计算性质

JChem

• Acid pKa: 14.264459
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.2238033
• LogD (pH = 7.4): 1.9970385
• Log P: 2.8106358
• 摩尔折射率: 119.4091 cm^3
• 极化性: 41.864647 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.33
• LOG S: -3.86
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5