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

• ChemBase ID: 529743
• Molecular Formular: C20H29N5O2
• Molecular Mass: 371.47656
• Monoisotopic Mass: 371.23212519
• SMILES: c12n(nc(c1)CNC(=O)[C@H](Cc1ccc(cc1)O)N)CCCN(C2)CCC
• Canonical SMILES: CCCN1CCCn2c(C1)cc(n2)CNC(=O)[C@H](Cc1ccc(cc1)O)N
• InChI: InChI=1S/C20H29N5O2/c1-2-8-24-9-3-10-25-17(14-24)12-16(23-25)13-22-20(27)19(21)11-15-4-6-18(26)7-5-15/h4-7,12,19,26H,2-3,8-11,13-14,21H2,1H3,(H,22,27)/t19-/m0/s1
• InChIKey: HIOTYLULSPKRFU-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-3-(4-hydroxyphenyl)-N-({5-propyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)propanamide
• IUPAC Traditional name: (2S)-2-amino-3-(4-hydroxyphenyl)-N-({5-propyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)propanamide
• Synonyms: N-[(5-propyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-L-tyrosinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.564718
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -4.292502
• LogD (pH = 7.4): -0.8644335
• Log P: 0.75819063
• Molar Refractivity: 117.3991 cm^3
• Polarizability: 41.036682 Å^3
• Polar Surface Area: 96.41 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.42
• LOG S: -1.69
• Polar Surface Area: 96.41 Å^2
• Rotatable Bonds: 7