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

• ChemBase编号: 654221
• 分子式: C17H29N5O
• 平均质量: 319.44506
• 单一同位素质量: 319.23721057
• SMILES: c12n(nc(c1)CNC(=O)CCN)CCCN(C2)C1CCCCC1
• Canonical SMILES: NCCC(=O)NCc1nn2c(c1)CN(CCC2)C1CCCCC1
• InChI: InChI=1S/C17H29N5O/c18-8-7-17(23)19-12-14-11-16-13-21(9-4-10-22(16)20-14)15-5-2-1-3-6-15/h11,15H,1-10,12-13,18H2,(H,19,23)
• InChIKey: LUIIFFGAUDFDJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-amino-N-({5-cyclohexyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)propanamide
• IUPAC传统名: 3-amino-N-({5-cyclohexyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)propanamide
• 别名: N~1~-[(5-cyclohexyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-beta-alaninamide

理论计算性质

JChem

• Acid pKa: 15.491774
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -5.231756
• LogD (pH = 7.4): -2.2359662
• Log P: 0.2891789
• 摩尔折射率: 102.7463 cm^3
• 极化性: 35.635254 Å^3
• 极化表面积: 76.18 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: 2
• Log P: 0.14
• LOG S: -2.96
• 极化表面积: 76.18 Å^2
• 可自由旋转的化学键: 5