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

• ChemBase编号: 547091
• 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)c1c(C)cccc1)CCCN(C2)C1CCCCC1
• Canonical SMILES: O=C(c1ccccc1C)NCc1nn2c(c1)CN(CCC2)C1CCCCC1
• InChI: InChI=1S/C22H30N4O/c1-17-8-5-6-11-21(17)22(27)23-15-18-14-20-16-25(12-7-13-26(20)24-18)19-9-3-2-4-10-19/h5-6,8,11,14,19H,2-4,7,9-10,12-13,15-16H2,1H3,(H,23,27)
• InChIKey: SSVQEESEDITWLD-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-methylbenzamide
• IUPAC传统名: N-({5-cyclohexyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2-methylbenzamide
• 别名: N-[(5-cyclohexyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-2-methylbenzamide

理论计算性质

JChem

• Acid pKa: 15.123879
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.75706166
• LogD (pH = 7.4): 2.530297
• Log P: 3.3438919
• 摩尔折射率: 120.3989 cm^3
• 极化性: 41.568863 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.38
• LOG S: -4.76
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4