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

• ChemBase编号: 839516
• 分子式: C19H32N4O2
• 平均质量: 348.48298
• 单一同位素质量: 348.25252628
• SMILES: c12n(nc(c1)CNC(=O)C(OC)CC)CCCN(C2)C1CCCCC1
• Canonical SMILES: CCC(C(=O)NCc1nn2c(c1)CN(CCC2)C1CCCCC1)OC
• InChI: InChI=1S/C19H32N4O2/c1-3-18(25-2)19(24)20-13-15-12-17-14-22(10-7-11-23(17)21-15)16-8-5-4-6-9-16/h12,16,18H,3-11,13-14H2,1-2H3,(H,20,24)
• InChIKey: AJQWPTQRVFOCLN-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-methoxybutanamide
• IUPAC传统名: N-({5-cyclohexyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2-methoxybutanamide
• 别名: N-[(5-cyclohexyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-2-methoxybutanamide

理论计算性质

JChem

• Acid pKa: 13.338974
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.69337094
• LogD (pH = 7.4): 1.0798635
• Log P: 1.8934611
• 摩尔折射率: 110.1585 cm^3
• 极化性: 38.487125 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: 1.45
• LOG S: -2.98
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6