4-{[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]methyl}-1H-pyrazole-3-carboxylic acid

• ChemBase ID: 606513
• Molecular Formular: C15H18N4O4
• Molecular Mass: 318.32782
• Monoisotopic Mass: 318.13280508
• SMILES: c1(c(CN2CCN(C(=O)c3occc3)CCC2)c[nH]n1)C(=O)O
• Canonical SMILES: OC(=O)c1n[nH]cc1CN1CCCN(CC1)C(=O)c1ccco1
• InChI: InChI=1S/C15H18N4O4/c20-14(12-3-1-8-23-12)19-5-2-4-18(6-7-19)10-11-9-16-17-13(11)15(21)22/h1,3,8-9H,2,4-7,10H2,(H,16,17)(H,21,22)
• InChIKey: LJUKZQXJCLNNRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]methyl}-1H-pyrazole-3-carboxylic acid
• IUPAC Traditional name: 4-{[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]methyl}-1H-pyrazole-3-carboxylic acid
• Synonyms: 4-{[4-(2-furoyl)-1,4-diazepan-1-yl]methyl}-1H-pyrazole-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.8054905
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.3984473
• LogD (pH = 7.4): -2.8226635
• Log P: -2.3909981
• Molar Refractivity: 83.4204 cm^3
• Polarizability: 30.736658 Å^3
• Polar Surface Area: 102.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.24
• LOG S: -2.63
• Polar Surface Area: 102.67 Å^2
• Rotatable Bonds: 4