1-({3-[(1S,4S)-2-azabicyclo[2.2.1]heptane-2-carbonyl]-1H-pyrazol-5-yl}methyl)-1H-1,3-benzodiazole

• ChemBase ID: 417374
• Molecular Formular: C18H19N5O
• Molecular Mass: 321.37636
• Monoisotopic Mass: 321.15896025
• SMILES: c1(C(=O)N2[C@@H]3C[C@@H](C2)CC3)n[nH]c(c1)Cn1cnc2c1cccc2
• Canonical SMILES: O=C(N1C[C@@H]2C[C@@H]1CC2)c1n[nH]c(c1)Cn1cnc2c1cccc2
• InChI: InChI=1S/C18H19N5O/c24-18(23-9-12-5-6-14(23)7-12)16-8-13(20-21-16)10-22-11-19-15-3-1-2-4-17(15)22/h1-4,8,11-12,14H,5-7,9-10H2,(H,20,21)/t12-,14-/m0/s1
• InChIKey: DTLUGSLCSSKIBO-JSGCOSHPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-({3-[(1S,4S)-2-azabicyclo[2.2.1]heptane-2-carbonyl]-1H-pyrazol-5-yl}methyl)-1H-1,3-benzodiazole
• IUPAC Traditional name: 1-({5-[(1S,4S)-2-azabicyclo[2.2.1]heptane-2-carbonyl]-2H-pyrazol-3-yl}methyl)-1,3-benzodiazole
• Synonyms: 1-({3-[(1S*,4S*)-2-azabicyclo[2.2.1]hept-2-ylcarbonyl]-1H-pyrazol-5-yl}methyl)-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.483528
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6321361
• LogD (pH = 7.4): 1.908067
• Log P: 1.9172542
• Molar Refractivity: 91.0947 cm^3
• Polarizability: 35.23739 Å^3
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.5
• LOG S: -2.82
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 3