5-({[5-(2-methylpropyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}carbamoyl)-1H-imidazole-4-carboxylic acid

• ChemBase ID: 401405
• Molecular Formular: C17H24N6O3
• Molecular Mass: 360.41086
• Monoisotopic Mass: 360.19098866
• SMILES: c1(c(C(=O)NCc2nn3c(c2)CN(CC(C)C)CCC3)[nH]cn1)C(=O)O
• Canonical SMILES: CC(CN1CCCn2c(C1)cc(n2)CNC(=O)c1[nH]cnc1C(=O)O)C
• InChI: InChI=1S/C17H24N6O3/c1-11(2)8-22-4-3-5-23-13(9-22)6-12(21-23)7-18-16(24)14-15(17(25)26)20-10-19-14/h6,10-11H,3-5,7-9H2,1-2H3,(H,18,24)(H,19,20)(H,25,26)
• InChIKey: PYROZXBTTBBICD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-({[5-(2-methylpropyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}carbamoyl)-1H-imidazole-4-carboxylic acid
• IUPAC Traditional name: 5-({[5-(2-methylpropyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}carbamoyl)-1H-imidazole-4-carboxylic acid
• Synonyms: 5-({[(5-isobutyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]amino}carbonyl)-1H-imidazole-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.3600783
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -2.6228065
• LogD (pH = 7.4): -2.632911
• Log P: -2.6133068
• Molar Refractivity: 107.8042 cm^3
• Polarizability: 36.091324 Å^3
• Polar Surface Area: 116.14 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 0.9
• LOG S: -2.6
• Polar Surface Area: 116.14 Å^2
• Rotatable Bonds: 6