3-(5-methylfuran-2-yl)-N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}-1H-pyrazole-5-carboxamide

• ChemBase ID: 488248
• Molecular Formular: C17H19N5O2S
• Molecular Mass: 357.43006
• Monoisotopic Mass: 357.12594587
• SMILES: c1(cc(n[nH]1)c1oc(cc1)C)C(=O)NCc1nc(sc1)N1CCCC1
• Canonical SMILES: Cc1ccc(o1)c1n[nH]c(c1)C(=O)NCc1csc(n1)N1CCCC1
• InChI: InChI=1S/C17H19N5O2S/c1-11-4-5-15(24-11)13-8-14(21-20-13)16(23)18-9-12-10-25-17(19-12)22-6-2-3-7-22/h4-5,8,10H,2-3,6-7,9H2,1H3,(H,18,23)(H,20,21)
• InChIKey: NGGLPZNKAKBJPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-methylfuran-2-yl)-N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: 5-(5-methylfuran-2-yl)-N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}-2H-pyrazole-3-carboxamide
• Synonyms: 3-(5-methyl-2-furyl)-N-[(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)methyl]-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.72
• LOG S: -2.42
• Polar Surface Area: 87.05 Å^2
• Rotatable Bonds: 5

JChem

• H Donor: 2
• LogD (pH = 5.5): 2.2268069
• LogD (pH = 7.4): 2.2062764
• Log P: 2.2274601
• Molar Refractivity: 96.6445 cm^3
• Polarizability: 36.576935 Å^3
• Polar Surface Area: 87.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 8.689958
• H Acceptors: 4