1-[cyclopropyl(1-methyl-1H-imidazol-2-yl)methyl]-4-[3-(1H-pyrazol-1-yl)phenyl]-1H-1,2,3-triazole

• ChemBase ID: 497769
• Molecular Formular: C19H19N7
• Molecular Mass: 345.40106
• Monoisotopic Mass: 345.17019364
• SMILES: n1(nnc(c1)c1cc(n2nccc2)ccc1)C(c1n(ccn1)C)C1CC1
• Canonical SMILES: Cn1ccnc1C(n1nnc(c1)c1cccc(c1)n1cccn1)C1CC1
• InChI: InChI=1S/C19H19N7/c1-24-11-9-20-19(24)18(14-6-7-14)26-13-17(22-23-26)15-4-2-5-16(12-15)25-10-3-8-21-25/h2-5,8-14,18H,6-7H2,1H3
• InChIKey: HOSOTQMDMRYYLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[cyclopropyl(1-methyl-1H-imidazol-2-yl)methyl]-4-[3-(1H-pyrazol-1-yl)phenyl]-1H-1,2,3-triazole
• IUPAC Traditional name: 1-[cyclopropyl(1-methylimidazol-2-yl)methyl]-4-[3-(pyrazol-1-yl)phenyl]-1,2,3-triazole
• Synonyms: 1-[cyclopropyl(1-methyl-1H-imidazol-2-yl)methyl]-4-[3-(1H-pyrazol-1-yl)phenyl]-1H-1,2,3-triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.350424
• LogD (pH = 7.4): 3.0035005
• Log P: 3.0345035
• Molar Refractivity: 109.9227 cm^3
• Polarizability: 39.025784 Å^3
• Polar Surface Area: 66.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.77
• LOG S: -3.23
• Polar Surface Area: 66.35 Å^2
• Rotatable Bonds: 5