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

• ChemBase编号: 391273
• 分子式: C20H31N7O
• 平均质量: 385.50644
• 单一同位素质量: 385.25900865
• SMILES: c12n(nc(c1)CNC(=O)[C@H](Cc1nc[nH]c1)N)CCCN(C2)C1CCCCC1
• Canonical SMILES: O=C([C@H](Cc1c[nH]cn1)N)NCc1nn2c(c1)CN(CCC2)C1CCCCC1
• InChI: InChI=1S/C20H31N7O/c21-19(10-15-11-22-14-24-15)20(28)23-12-16-9-18-13-26(7-4-8-27(18)25-16)17-5-2-1-3-6-17/h9,11,14,17,19H,1-8,10,12-13,21H2,(H,22,24)(H,23,28)/t19-/m0/s1
• InChIKey: DNCSEAZLONWGEU-IBGZPJMESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.9573555
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -5.0895233
• LogD (pH = 7.4): -1.207521
• Log P: 0.18861018
• 摩尔折射率: 119.5368 cm^3
• 极化性: 42.04818 Å^3
• 极化表面积: 104.86 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: 5
• 质子供体: 3
• Log P: -0.23
• LOG S: -3.12
• 极化表面积: 104.86 Å^2
• 可自由旋转的化学键: 6