5-[4-(thiophen-2-ylmethyl)-1,4-diazepane-1-carbonyl]-1H-imidazole-4-carboxylic acid

• ChemBase ID: 856673
• Molecular Formular: C15H18N4O3S
• Molecular Mass: 334.39342
• Monoisotopic Mass: 334.10996146
• SMILES: c1(c(nc[nH]1)C(=O)O)C(=O)N1CCN(Cc2sccc2)CCC1
• Canonical SMILES: O=C(c1[nH]cnc1C(=O)O)N1CCCN(CC1)Cc1cccs1
• InChI: InChI=1S/C15H18N4O3S/c20-14(12-13(15(21)22)17-10-16-12)19-5-2-4-18(6-7-19)9-11-3-1-8-23-11/h1,3,8,10H,2,4-7,9H2,(H,16,17)(H,21,22)
• InChIKey: MFYJDNZTGZXHOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[4-(thiophen-2-ylmethyl)-1,4-diazepane-1-carbonyl]-1H-imidazole-4-carboxylic acid
• IUPAC Traditional name: 5-[4-(thiophen-2-ylmethyl)-1,4-diazepane-1-carbonyl]-1H-imidazole-4-carboxylic acid
• Synonyms: 5-{[4-(2-thienylmethyl)-1,4-diazepan-1-yl]carbonyl}-1H-imidazole-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.171263
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.0598385
• LogD (pH = 7.4): -2.1578014
• Log P: -2.0565681
• Molar Refractivity: 87.0643 cm^3
• Polarizability: 32.516457 Å^3
• Polar Surface Area: 89.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.52
• LOG S: -2.08
• Polar Surface Area: 89.53 Å^2
• Rotatable Bonds: 4