[4-({1-[4-(1H-1,2,4-triazol-3-yl)benzoyl]pyrrolidin-3-yl}methyl)phenyl]methanol

• ChemBase ID: 480876
• Molecular Formular: C21H22N4O2
• Molecular Mass: 362.42498
• Monoisotopic Mass: 362.17427596
• SMILES: N1(C(=O)c2ccc(c3nc[nH]n3)cc2)CC(Cc2ccc(cc2)CO)CC1
• Canonical SMILES: OCc1ccc(cc1)CC1CCN(C1)C(=O)c1ccc(cc1)c1n[nH]cn1
• InChI: InChI=1S/C21H22N4O2/c26-13-16-3-1-15(2-4-16)11-17-9-10-25(12-17)21(27)19-7-5-18(6-8-19)20-22-14-23-24-20/h1-8,14,17,26H,9-13H2,(H,22,23,24)
• InChIKey: GPZFZVVLTKMDEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-({1-[4-(1H-1,2,4-triazol-3-yl)benzoyl]pyrrolidin-3-yl}methyl)phenyl]methanol
• IUPAC Traditional name: [4-({1-[4-(1H-1,2,4-triazol-3-yl)benzoyl]pyrrolidin-3-yl}methyl)phenyl]methanol
• Synonyms: [4-({1-[4-(1H-1,2,4-triazol-3-yl)benzoyl]pyrrolidin-3-yl}methyl)phenyl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.440669
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.7843294
• LogD (pH = 7.4): 2.7805572
• Log P: 2.7844212
• Molar Refractivity: 116.7269 cm^3
• Polarizability: 39.886333 Å^3
• Polar Surface Area: 82.11 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.64
• LOG S: -3.24
• Polar Surface Area: 82.11 Å^2
• Rotatable Bonds: 5