3-methyl-5-[1-(3-phenylpropyl)pyrrolidin-2-yl]-1H-1,2,4-triazole

• ChemBase ID: 477278
• Molecular Formular: C16H22N4
• Molecular Mass: 270.37268
• Monoisotopic Mass: 270.18444672
• SMILES: c1(nc(n[nH]1)C)C1N(CCCc2ccccc2)CCC1
• Canonical SMILES: Cc1n[nH]c(n1)C1CCCN1CCCc1ccccc1
• InChI: InChI=1S/C16H22N4/c1-13-17-16(19-18-13)15-10-6-12-20(15)11-5-9-14-7-3-2-4-8-14/h2-4,7-8,15H,5-6,9-12H2,1H3,(H,17,18,19)
• InChIKey: DVTJUKRSBNTZNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-5-[1-(3-phenylpropyl)pyrrolidin-2-yl]-1H-1,2,4-triazole
• IUPAC Traditional name: 3-methyl-5-[1-(3-phenylpropyl)pyrrolidin-2-yl]-1H-1,2,4-triazole
• Synonyms: 3-methyl-5-[1-(3-phenylpropyl)pyrrolidin-2-yl]-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.452036
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9933804
• LogD (pH = 7.4): 2.6721432
• Log P: 2.8765726
• Molar Refractivity: 82.6685 cm^3
• Polarizability: 31.228397 Å^3
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.14
• LOG S: -1.99
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 5