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

• ChemBase编号: 685597
• 分子式: C17H28N6O2
• 平均质量: 348.44322
• 单一同位素质量: 348.22737417
• SMILES: c12n(nc(c1)CNC(=O)CNC(=O)N)CCCN(C2)C1CCCCC1
• Canonical SMILES: O=C(NCc1nn2c(c1)CN(CCC2)C1CCCCC1)CNC(=O)N
• InChI: InChI=1S/C17H28N6O2/c18-17(25)20-11-16(24)19-10-13-9-15-12-22(7-4-8-23(15)21-13)14-5-2-1-3-6-14/h9,14H,1-8,10-12H2,(H,19,24)(H3,18,20,25)
• InChIKey: IFYVNGGWINXSPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(carbamoylamino)-N-({5-cyclohexyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)acetamide
• IUPAC传统名: 2-(carbamoylamino)-N-({5-cyclohexyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)acetamide
• 别名: N~2~-(aminocarbonyl)-N~1~-[(5-cyclohexyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]glycinamide

理论计算性质

JChem

• Acid pKa: 13.582364
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -3.049365
• LogD (pH = 7.4): -1.2761301
• Log P: -0.46253276
• 摩尔折射率: 106.1674 cm^3
• 极化性: 36.489674 Å^3
• 极化表面积: 105.28 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: 4
• 质子供体: 3
• Log P: -0.49
• LOG S: -2.63
• 极化表面积: 105.28 Å^2
• 可自由旋转的化学键: 5