5-{1-[5-(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)-4-phenyl-1H-imidazol-1-yl]ethyl}-1H-1,2,3,4-tetrazole

• ChemBase ID: 725994
• Molecular Formular: C17H17ClN8
• Molecular Mass: 368.82348
• Monoisotopic Mass: 368.12647026
• SMILES: c1(c2n(cnc2c2ccccc2)C(c2nnn[nH]2)C)c(n(nc1C)C)Cl
• Canonical SMILES: Cc1nn(c(c1c1c(ncn1C(c1nnn[nH]1)C)c1ccccc1)Cl)C
• InChI: InChI=1S/C17H17ClN8/c1-10-13(16(18)25(3)22-10)15-14(12-7-5-4-6-8-12)19-9-26(15)11(2)17-20-23-24-21-17/h4-9,11H,1-3H3,(H,20,21,23,24)
• InChIKey: OZUFJMQCRWUACO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{1-[5-(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)-4-phenyl-1H-imidazol-1-yl]ethyl}-1H-1,2,3,4-tetrazole
• IUPAC Traditional name: 5-{1-[5-(5-chloro-1,3-dimethylpyrazol-4-yl)-4-phenylimidazol-1-yl]ethyl}-1H-1,2,3,4-tetrazole
• Synonyms: 5-{1-[5-(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)-4-phenyl-1H-imidazol-1-yl]ethyl}-1H-tetrazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.709195
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.2391539
• LogD (pH = 7.4): 0.59016716
• Log P: 1.535061
• Molar Refractivity: 112.6823 cm^3
• Polarizability: 39.537754 Å^3
• Polar Surface Area: 90.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.21
• LOG S: -2.92
• Polar Surface Area: 90.1 Å^2
• Rotatable Bonds: 4