1-(oxan-4-yl)-4-(1H-pyrazole-4-carbonyl)-1,4-diazepane-6-carboxylic acid

• ChemBase ID: 864606
• Molecular Formular: C15H22N4O4
• Molecular Mass: 322.35958
• Monoisotopic Mass: 322.1641052
• SMILES: N1(C(=O)c2c[nH]nc2)CC(C(=O)O)CN(CC1)C1CCOCC1
• Canonical SMILES: OC(=O)C1CN(CCN(C1)C(=O)c1cn[nH]c1)C1CCOCC1
• InChI: InChI=1S/C15H22N4O4/c20-14(11-7-16-17-8-11)19-4-3-18(9-12(10-19)15(21)22)13-1-5-23-6-2-13/h7-8,12-13H,1-6,9-10H2,(H,16,17)(H,21,22)
• InChIKey: YWWXWNSRCSQONQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(oxan-4-yl)-4-(1H-pyrazole-4-carbonyl)-1,4-diazepane-6-carboxylic acid
• IUPAC Traditional name: 1-(oxan-4-yl)-4-(1H-pyrazole-4-carbonyl)-1,4-diazepane-6-carboxylic acid
• Synonyms: 1-(1H-pyrazol-4-ylcarbonyl)-4-(tetrahydro-2H-pyran-4-yl)-1,4-diazepane-6-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.09549
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.6797297
• LogD (pH = 7.4): -3.692524
• Log P: -3.679157
• Molar Refractivity: 83.9837 cm^3
• Polarizability: 31.617905 Å^3
• Polar Surface Area: 98.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.43
• LOG S: -1.92
• Polar Surface Area: 98.76 Å^2
• Rotatable Bonds: 3