1-(1-benzylpyrrolidin-3-yl)-3-(1-methyl-1H-1,2,3-triazol-4-yl)urea

• ChemBase ID: 421530
• Molecular Formular: C15H20N6O
• Molecular Mass: 300.3589
• Monoisotopic Mass: 300.16985929
• SMILES: c1(nnn(c1)C)NC(=O)NC1CN(Cc2ccccc2)CC1
• Canonical SMILES: O=C(Nc1nnn(c1)C)NC1CCN(C1)Cc1ccccc1
• InChI: InChI=1S/C15H20N6O/c1-20-11-14(18-19-20)17-15(22)16-13-7-8-21(10-13)9-12-5-3-2-4-6-12/h2-6,11,13H,7-10H2,1H3,(H2,16,17,22)
• InChIKey: WEEVQAYLUMIIER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-benzylpyrrolidin-3-yl)-3-(1-methyl-1H-1,2,3-triazol-4-yl)urea
• IUPAC Traditional name: 1-(1-benzylpyrrolidin-3-yl)-3-(1-methyl-1,2,3-triazol-4-yl)urea
• Synonyms: N-(1-benzylpyrrolidin-3-yl)-N'-(1-methyl-1H-1,2,3-triazol-4-yl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.916889
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.1295244
• LogD (pH = 7.4): 0.64254165
• Log P: 1.433848
• Molar Refractivity: 97.2666 cm^3
• Polarizability: 31.808409 Å^3
• Polar Surface Area: 75.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.19
• LOG S: -2.86
• Polar Surface Area: 75.08 Å^2
• Rotatable Bonds: 4