1-phenyl-4-{[2-(1H-pyrazol-1-ylmethyl)pyrrolidin-1-yl]methyl}-1H-1,2,3-triazole

• ChemBase ID: 680478
• Molecular Formular: C17H20N6
• Molecular Mass: 308.3809
• Monoisotopic Mass: 308.17494467
• SMILES: n1n(cc(n1)CN1C(Cn2nccc2)CCC1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)n1nnc(c1)CN1CCCC1Cn1cccn1
• InChI: InChI=1S/C17H20N6/c1-2-6-16(7-3-1)23-13-15(19-20-23)12-21-10-4-8-17(21)14-22-11-5-9-18-22/h1-3,5-7,9,11,13,17H,4,8,10,12,14H2
• InChIKey: HDSPLNOUHCYUJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-phenyl-4-{[2-(1H-pyrazol-1-ylmethyl)pyrrolidin-1-yl]methyl}-1H-1,2,3-triazole
• IUPAC Traditional name: 1-phenyl-4-{[2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]methyl}-1,2,3-triazole
• Synonyms: 1-phenyl-4-{[2-(1H-pyrazol-1-ylmethyl)-1-pyrrolidinyl]methyl}-1H-1,2,3-triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.6707324
• LogD (pH = 7.4): 2.1742036
• Log P: 2.3962026
• Molar Refractivity: 101.0008 cm^3
• Polarizability: 34.696354 Å^3
• Polar Surface Area: 51.77 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: 1.67
• LOG S: -1.87
• Polar Surface Area: 51.77 Å^2
• Rotatable Bonds: 5