1-[(2-aminopyridin-3-yl)methyl]-4-(1H-pyrazole-3-carbonyl)-1,4-diazepane-6-carboxylic acid

• ChemBase ID: 747039
• Molecular Formular: C16H20N6O3
• Molecular Mass: 344.3684
• Monoisotopic Mass: 344.15968853
• SMILES: N1(C(=O)c2n[nH]cc2)CC(C(=O)O)CN(Cc2c(nccc2)N)CC1
• Canonical SMILES: OC(=O)C1CN(CCN(C1)C(=O)c1n[nH]cc1)Cc1cccnc1N
• InChI: InChI=1S/C16H20N6O3/c17-14-11(2-1-4-18-14)8-21-6-7-22(10-12(9-21)16(24)25)15(23)13-3-5-19-20-13/h1-5,12H,6-10H2,(H2,17,18)(H,19,20)(H,24,25)
• InChIKey: FBOWDHHCQZEJKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-aminopyridin-3-yl)methyl]-4-(1H-pyrazole-3-carbonyl)-1,4-diazepane-6-carboxylic acid
• IUPAC Traditional name: 1-[(2-aminopyridin-3-yl)methyl]-4-(1H-pyrazole-3-carbonyl)-1,4-diazepane-6-carboxylic acid
• Synonyms: 1-[(2-aminopyridin-3-yl)methyl]-4-(1H-pyrazol-3-ylcarbonyl)-1,4-diazepane-6-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.9624505
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -2.9450302
• LogD (pH = 7.4): -3.1695826
• Log P: -2.9189982
• Molar Refractivity: 92.6058 cm^3
• Polarizability: 34.096706 Å^3
• Polar Surface Area: 128.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: -2.1
• LOG S: -1.23
• Polar Surface Area: 128.44 Å^2
• Rotatable Bonds: 4