4-methoxy-3-(1-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]methyl}-1H-1,2,3-triazol-4-yl)phenol

• ChemBase ID: 699197
• Molecular Formular: C17H19N5O2
• Molecular Mass: 325.36506
• Monoisotopic Mass: 325.15387487
• SMILES: c1(nnn(c1)CC1(CC1)Cn1nccc1)c1c(ccc(c1)O)OC
• Canonical SMILES: COc1ccc(cc1c1nnn(c1)CC1(CC1)Cn1cccn1)O
• InChI: InChI=1S/C17H19N5O2/c1-24-16-4-3-13(23)9-14(16)15-10-22(20-19-15)12-17(5-6-17)11-21-8-2-7-18-21/h2-4,7-10,23H,5-6,11-12H2,1H3
• InChIKey: QBPCSARMOAWMSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-3-(1-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]methyl}-1H-1,2,3-triazol-4-yl)phenol
• IUPAC Traditional name: 4-methoxy-3-(1-{[1-(pyrazol-1-ylmethyl)cyclopropyl]methyl}-1,2,3-triazol-4-yl)phenol
• Synonyms: 4-methoxy-3-(1-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]methyl}-1H-1,2,3-triazol-4-yl)phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.531488
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.3893836
• LogD (pH = 7.4): 2.3863792
• Log P: 2.389559
• Molar Refractivity: 111.3416 cm^3
• Polarizability: 35.059345 Å^3
• Polar Surface Area: 77.99 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.82
• LOG S: -1.69
• Polar Surface Area: 77.99 Å^2
• Rotatable Bonds: 6