N-[3-(5-cyclopropyl-1H-pyrazol-1-yl)propyl]-3-(5-methylthiophen-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase ID: 862918
• Molecular Formular: C18H21N5OS
• Molecular Mass: 355.45724
• Monoisotopic Mass: 355.14668132
• SMILES: c1(cc(n[nH]1)c1sc(cc1)C)C(=O)NCCCn1c(C2CC2)ccn1
• Canonical SMILES: Cc1ccc(s1)c1n[nH]c(c1)C(=O)NCCCn1nccc1C1CC1
• InChI: InChI=1S/C18H21N5OS/c1-12-3-6-17(25-12)14-11-15(22-21-14)18(24)19-8-2-10-23-16(7-9-20-23)13-4-5-13/h3,6-7,9,11,13H,2,4-5,8,10H2,1H3,(H,19,24)(H,21,22)
• InChIKey: JHUOIMYMWVWCEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(5-cyclopropyl-1H-pyrazol-1-yl)propyl]-3-(5-methylthiophen-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-[3-(5-cyclopropylpyrazol-1-yl)propyl]-5-(5-methylthiophen-2-yl)-2H-pyrazole-3-carboxamide
• Synonyms: N-[3-(5-cyclopropyl-1H-pyrazol-1-yl)propyl]-3-(5-methyl-2-thienyl)-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.99476
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.640275
• LogD (pH = 7.4): 2.630066
• Log P: 2.6407032
• Molar Refractivity: 110.5093 cm^3
• Polarizability: 37.9985 Å^3
• Polar Surface Area: 75.6 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.15
• LOG S: -3.63
• Polar Surface Area: 75.6 Å^2
• Rotatable Bonds: 7