3-(6-hydroxy-4-{[(1-methyl-1H-pyrazol-4-yl)carbamoyl]methyl}-1,4-diazepan-1-yl)propanoic acid

• ChemBase ID: 397233
• Molecular Formular: C14H23N5O4
• Molecular Mass: 325.36352
• Monoisotopic Mass: 325.17500424
• SMILES: c1(cn(nc1)C)NC(=O)CN1CC(CN(CCC(=O)O)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)CCC(=O)O)CC(=O)Nc1cnn(c1)C
• InChI: InChI=1S/C14H23N5O4/c1-17-7-11(6-15-17)16-13(21)10-19-5-4-18(3-2-14(22)23)8-12(20)9-19/h6-7,12,20H,2-5,8-10H2,1H3,(H,16,21)(H,22,23)
• InChIKey: VDZFKQAQASWEAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(6-hydroxy-4-{[(1-methyl-1H-pyrazol-4-yl)carbamoyl]methyl}-1,4-diazepan-1-yl)propanoic acid
• IUPAC Traditional name: 3-(6-hydroxy-4-{[(1-methylpyrazol-4-yl)carbamoyl]methyl}-1,4-diazepan-1-yl)propanoic acid
• Synonyms: 3-(6-hydroxy-4-{2-[(1-methyl-1H-pyrazol-4-yl)amino]-2-oxoethyl}-1,4-diazepan-1-yl)propanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5254955
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -4.2685738
• LogD (pH = 7.4): -4.284881
• Log P: -4.2663546
• Molar Refractivity: 96.05 cm^3
• Polarizability: 32.07565 Å^3
• Polar Surface Area: 110.93 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 3
• Log P: -0.89
• LOG S: -2.12
• Polar Surface Area: 110.93 Å^2
• Rotatable Bonds: 6