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

• ChemBase ID: 472571
• Molecular Formular: C19H21N5O
• Molecular Mass: 335.40294
• Monoisotopic Mass: 335.17461032
• SMILES: c1(C(=O)N2[C@@H]3C[C@@H](C2)CC3)n[nH]c(c1)Cn1c(nc2c1cccc2)C
• Canonical SMILES: O=C(N1C[C@@H]2C[C@@H]1CC2)c1n[nH]c(c1)Cn1c(C)nc2c1cccc2
• InChI: InChI=1S/C19H21N5O/c1-12-20-16-4-2-3-5-18(16)23(12)11-14-9-17(22-21-14)19(25)24-10-13-6-7-15(24)8-13/h2-5,9,13,15H,6-8,10-11H2,1H3,(H,21,22)/t13-,15-/m0/s1
• InChIKey: GIFVMBHPPIGFSZ-ZFWWWQNUSA-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)-2-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)-2-methyl-1,3-benzodiazole
• Synonyms: 1-({3-[(1S*,4S*)-2-azabicyclo[2.2.1]hept-2-ylcarbonyl]-1H-pyrazol-5-yl}methyl)-2-methyl-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.478713
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3871543
• LogD (pH = 7.4): 2.015272
• Log P: 2.040319
• Molar Refractivity: 95.5354 cm^3
• Polarizability: 36.999638 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: 1.77
• LOG S: -3.15
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 3