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

• ChemBase ID: 775673
• Molecular Formular: C18H17N7OS
• Molecular Mass: 379.43888
• Monoisotopic Mass: 379.1215292
• SMILES: c1(cc(n[nH]1)c1n(ccc1)C)C(=O)NCCc1nc(sc1)c1ncccn1
• Canonical SMILES: O=C(c1[nH]nc(c1)c1cccn1C)NCCc1csc(n1)c1ncccn1
• InChI: InChI=1S/C18H17N7OS/c1-25-9-2-4-15(25)13-10-14(24-23-13)17(26)21-8-5-12-11-27-18(22-12)16-19-6-3-7-20-16/h2-4,6-7,9-11H,5,8H2,1H3,(H,21,26)(H,23,24)
• InChIKey: LQYRRYAJEHHGPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-methyl-1H-pyrrol-2-yl)-N-{2-[2-(pyrimidin-2-yl)-1,3-thiazol-4-yl]ethyl}-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: 5-(1-methylpyrrol-2-yl)-N-{2-[2-(pyrimidin-2-yl)-1,3-thiazol-4-yl]ethyl}-2H-pyrazole-3-carboxamide
• Synonyms: 3-(1-methyl-1H-pyrrol-2-yl)-N-{2-[2-(2-pyrimidinyl)-1,3-thiazol-4-yl]ethyl}-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 101.38 Å^2
• Rotatable Bonds: 6
• H Acceptors: 5
• H Donor: 2
• Log P: 0.33
• LOG S: -3.56

JChem

• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 9.377317
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.8275012
• LogD (pH = 7.4): 1.8231449
• Log P: 1.8275683
• Molar Refractivity: 123.9342 cm^3
• Polarizability: 39.294785 Å^3
• Polar Surface Area: 101.38 Å^2