benzyl({[5-(1H-pyrazol-5-yl)furan-2-yl]methyl})(1,3-thiazol-2-ylmethyl)amine

• ChemBase ID: 740644
• Molecular Formular: C19H18N4OS
• Molecular Mass: 350.43742
• Monoisotopic Mass: 350.12013222
• SMILES: c1(c2[nH]ncc2)oc(cc1)CN(Cc1nccs1)Cc1ccccc1
• Canonical SMILES: c1ccc(cc1)CN(Cc1ccc(o1)c1[nH]ncc1)Cc1nccs1
• InChI: InChI=1S/C19H18N4OS/c1-2-4-15(5-3-1)12-23(14-19-20-10-11-25-19)13-16-6-7-18(24-16)17-8-9-21-22-17/h1-11H,12-14H2,(H,21,22)
• InChIKey: RNWXTQBPGDOKCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl({[5-(1H-pyrazol-5-yl)furan-2-yl]methyl})(1,3-thiazol-2-ylmethyl)amine
• IUPAC Traditional name: benzyl({[5-(2H-pyrazol-3-yl)furan-2-yl]methyl})(1,3-thiazol-2-ylmethyl)amine
• Synonyms: 1-phenyl-N-{[5-(1H-pyrazol-5-yl)-2-furyl]methyl}-N-(1,3-thiazol-2-ylmethyl)methanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.221443
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.859534
• LogD (pH = 7.4): 2.8889208
• Log P: 2.9472063
• Molar Refractivity: 99.3308 cm^3
• Polarizability: 38.9653 Å^3
• Polar Surface Area: 57.95 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.34
• LOG S: -3.6
• Polar Surface Area: 57.95 Å^2
• Rotatable Bonds: 7