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

• ChemBase编号: 454212
• 分子式: C17H27N7O
• 平均质量: 345.44258
• 单一同位素质量: 345.22770852
• SMILES: c12n(nc(c1)CNC(=O)[C@H](Cc1nc[nH]c1)N)CCCN(C2)CCC
• Canonical SMILES: CCCN1CCCn2c(C1)cc(n2)CNC(=O)[C@H](Cc1c[nH]cn1)N
• InChI: InChI=1S/C17H27N7O/c1-2-4-23-5-3-6-24-15(11-23)7-14(22-24)10-20-17(25)16(18)8-13-9-19-12-21-13/h7,9,12,16H,2-6,8,10-11,18H2,1H3,(H,19,21)(H,20,25)/t16-/m0/s1
• InChIKey: NXGNWQAPRIRWFQ-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-amino-3-(1H-imidazol-4-yl)-N-({5-propyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)propanamide
• IUPAC传统名: (2S)-2-amino-3-(1H-imidazol-4-yl)-N-({5-propyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)propanamide
• 别名: N-[(5-propyl-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: 12.965263
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -6.354746
• LogD (pH = 7.4): -2.5084133
• Log P: -0.73133
• 摩尔折射率: 107.7952 cm^3
• 极化性: 37.255867 Å^3
• 极化表面积: 104.86 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -1.23
• LOG S: -1.98
• 极化表面积: 104.86 Å^2
• 可自由旋转的化学键: 7