5-({[4-(1H-1,3-benzodiazol-2-yl)cyclohexyl]methyl}carbamoyl)-1H-imidazole-4-carboxylic acid

• ChemBase ID: 845294
• Molecular Formular: C19H21N5O3
• Molecular Mass: 367.40174
• Monoisotopic Mass: 367.16443956
• SMILES: c1(c(C(=O)NCC2CCC(c3nc4c([nH]3)cccc4)CC2)[nH]cn1)C(=O)O
• Canonical SMILES: O=C(c1[nH]cnc1C(=O)O)NCC1CCC(CC1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C19H21N5O3/c25-18(15-16(19(26)27)22-10-21-15)20-9-11-5-7-12(8-6-11)17-23-13-3-1-2-4-14(13)24-17/h1-4,10-12H,5-9H2,(H,20,25)(H,21,22)(H,23,24)(H,26,27)
• InChIKey: WLNHMJATDQAZCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-({[4-(1H-1,3-benzodiazol-2-yl)cyclohexyl]methyl}carbamoyl)-1H-imidazole-4-carboxylic acid
• IUPAC Traditional name: 5-({[4-(1H-1,3-benzodiazol-2-yl)cyclohexyl]methyl}carbamoyl)-1H-imidazole-4-carboxylic acid
• Synonyms: 5-[({[4-(1H-benzimidazol-2-yl)cyclohexyl]methyl}amino)carbonyl]-1H-imidazole-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.336456
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 0.13155864
• LogD (pH = 7.4): -0.91822547
• Log P: 0.21011959
• Molar Refractivity: 98.5 cm^3
• Polarizability: 38.329517 Å^3
• Polar Surface Area: 123.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 4
• Log P: 2.33
• LOG S: -3.87
• Polar Surface Area: 123.76 Å^2
• Rotatable Bonds: 5