methyl({[4-(1H-pyrazol-5-yl)phenyl]methyl})(pyridin-3-ylmethyl)amine

• ChemBase ID: 733107
• Molecular Formular: C17H18N4
• Molecular Mass: 278.35162
• Monoisotopic Mass: 278.1531466
• SMILES: c1([nH]ncc1)c1ccc(CN(Cc2cnccc2)C)cc1
• Canonical SMILES: CN(Cc1cccnc1)Cc1ccc(cc1)c1ccn[nH]1
• InChI: InChI=1S/C17H18N4/c1-21(13-15-3-2-9-18-11-15)12-14-4-6-16(7-5-14)17-8-10-19-20-17/h2-11H,12-13H2,1H3,(H,19,20)
• InChIKey: CEZABXJSWHFQMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl({[4-(1H-pyrazol-5-yl)phenyl]methyl})(pyridin-3-ylmethyl)amine
• IUPAC Traditional name: methyl({[4-(2H-pyrazol-3-yl)phenyl]methyl})(pyridin-3-ylmethyl)amine
• Synonyms: N-methyl-1-[4-(1H-pyrazol-5-yl)phenyl]-N-(3-pyridinylmethyl)methanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.04467
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.16779976
• LogD (pH = 7.4): 1.5959542
• Log P: 2.2928538
• Molar Refractivity: 85.7575 cm^3
• Polarizability: 33.89691 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: 2.44
• LOG S: -2.66
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 5