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

• ChemBase编号: 529832
• 分子式: C23H32N4O
• 平均质量: 380.52638
• 单一同位素质量: 380.25761166
• SMILES: c12n(nc(c1)CNC(=O)Cc1ccc(cc1)C)CCCN(C2)C1CCCCC1
• Canonical SMILES: O=C(Cc1ccc(cc1)C)NCc1nn2c(c1)CN(CCC2)C1CCCCC1
• InChI: InChI=1S/C23H32N4O/c1-18-8-10-19(11-9-18)14-23(28)24-16-20-15-22-17-26(12-5-13-27(22)25-20)21-6-3-2-4-7-21/h8-11,15,21H,2-7,12-14,16-17H2,1H3,(H,24,28)
• InChIKey: KGMVOPMIBVWFAN-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-(4-methylphenyl)acetamide
• IUPAC传统名: N-({5-cyclohexyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2-(4-methylphenyl)acetamide
• 别名: N-[(5-cyclohexyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-2-(4-methylphenyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.321203
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7372247
• LogD (pH = 7.4): 2.51046
• Log P: 3.3240573
• 摩尔折射率: 124.4503 cm^3
• 极化性: 43.62998 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: 2.79
• LOG S: -4.36
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5