(oxolan-2-ylmethyl)({[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl})(thiophen-3-ylmethyl)amine

• ChemBase ID: 580060
• Molecular Formular: C17H25N3OS
• Molecular Mass: 319.4649
• Monoisotopic Mass: 319.17183344
• SMILES: n1(ncc(c1)CN(Cc1cscc1)CC1OCCC1)C(C)C
• Canonical SMILES: CC(n1ncc(c1)CN(Cc1cscc1)CC1CCCO1)C
• InChI: InChI=1S/C17H25N3OS/c1-14(2)20-11-16(8-18-20)10-19(9-15-5-7-22-13-15)12-17-4-3-6-21-17/h5,7-8,11,13-14,17H,3-4,6,9-10,12H2,1-2H3
• InChIKey: WZRAOVVDARXQLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (oxolan-2-ylmethyl)({[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl})(thiophen-3-ylmethyl)amine
• IUPAC Traditional name: [(1-isopropylpyrazol-4-yl)methyl](oxolan-2-ylmethyl)(thiophen-3-ylmethyl)amine
• Synonyms: 1-(1-isopropyl-1H-pyrazol-4-yl)-N-(tetrahydrofuran-2-ylmethyl)-N-(3-thienylmethyl)methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.0450681
• LogD (pH = 7.4): 2.6836433
• Log P: 3.0393896
• Molar Refractivity: 102.6446 cm^3
• Polarizability: 35.197136 Å^3
• Polar Surface Area: 30.29 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: 2.98
• LOG S: -3.06
• Polar Surface Area: 30.29 Å^2
• Rotatable Bonds: 7