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

• ChemBase ID: 752676
• Molecular Formular: C21H20N4S
• Molecular Mass: 360.4753
• Monoisotopic Mass: 360.14086766
• SMILES: n1(nccc1)c1ccc(CN(Cc2cscc2)Cc2cnccc2)cc1
• Canonical SMILES: c1ccc(cn1)CN(Cc1cscc1)Cc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C21H20N4S/c1-3-19(13-22-9-1)15-24(16-20-8-12-26-17-20)14-18-4-6-21(7-5-18)25-11-2-10-23-25/h1-13,17H,14-16H2
• InChIKey: MAVTTXPQPKJHRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.812546
• LogD (pH = 7.4): 3.5235367
• Log P: 4.012177
• Molar Refractivity: 107.1365 cm^3
• Polarizability: 41.41178 Å^3
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.62
• LOG S: -2.61
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 7