N-[(3-methyl-1H-pyrazol-5-yl)methyl]-N-[(3-methylthiophen-2-yl)methyl]cyclopentanamine

• ChemBase ID: 575690
• Molecular Formular: C16H23N3S
• Molecular Mass: 289.43892
• Monoisotopic Mass: 289.16126875
• SMILES: c1([nH]nc(c1)C)CN(Cc1c(ccs1)C)C1CCCC1
• Canonical SMILES: Cc1n[nH]c(c1)CN(C1CCCC1)Cc1sccc1C
• InChI: InChI=1S/C16H23N3S/c1-12-7-8-20-16(12)11-19(15-5-3-4-6-15)10-14-9-13(2)17-18-14/h7-9,15H,3-6,10-11H2,1-2H3,(H,17,18)
• InChIKey: BJTRLTGMOIAZCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3-methyl-1H-pyrazol-5-yl)methyl]-N-[(3-methylthiophen-2-yl)methyl]cyclopentanamine
• IUPAC Traditional name: N-[(5-methyl-2H-pyrazol-3-yl)methyl]-N-[(3-methylthiophen-2-yl)methyl]cyclopentanamine
• Synonyms: N-[(3-methyl-1H-pyrazol-5-yl)methyl]-N-[(3-methyl-2-thienyl)methyl]cyclopentanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.608661
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.7955433
• LogD (pH = 7.4): 2.5184736
• Log P: 3.7756755
• Molar Refractivity: 85.714 cm^3
• Polarizability: 32.583237 Å^3
• Polar Surface Area: 31.92 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.91
• LOG S: -3.64
• Polar Surface Area: 31.92 Å^2
• Rotatable Bonds: 5