(1-{[2,4-dimethyl-6-(1H-pyrazol-1-yl)phenyl]methyl}pyrrolidin-3-yl)methanamine

• ChemBase ID: 833034
• Molecular Formular: C17H24N4
• Molecular Mass: 284.39926
• Monoisotopic Mass: 284.20009679
• SMILES: c1(c(n2nccc2)cc(cc1C)C)CN1CC(CC1)CN
• Canonical SMILES: NCC1CCN(C1)Cc1c(C)cc(cc1n1cccn1)C
• InChI: InChI=1S/C17H24N4/c1-13-8-14(2)16(12-20-7-4-15(10-18)11-20)17(9-13)21-6-3-5-19-21/h3,5-6,8-9,15H,4,7,10-12,18H2,1-2H3
• InChIKey: SSYFPARTZFUBQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-{[2,4-dimethyl-6-(1H-pyrazol-1-yl)phenyl]methyl}pyrrolidin-3-yl)methanamine
• IUPAC Traditional name: (1-{[2,4-dimethyl-6-(pyrazol-1-yl)phenyl]methyl}pyrrolidin-3-yl)methanamine
• Synonyms: ({1-[2,4-dimethyl-6-(1H-pyrazol-1-yl)benzyl]pyrrolidin-3-yl}methyl)amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.7255638
• LogD (pH = 7.4): -1.619094
• Log P: 2.2960706
• Molar Refractivity: 88.5448 cm^3
• Polarizability: 34.35049 Å^3
• Polar Surface Area: 47.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.02
• LOG S: -1.99
• Polar Surface Area: 47.08 Å^2
• Rotatable Bonds: 4