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

• ChemBase ID: 340218
• Molecular Formular: C17H19N5OS
• Molecular Mass: 341.43066
• Monoisotopic Mass: 341.13103125
• SMILES: c1(cc(n[nH]1)c1sc(cc1)C)C(=O)N(Cc1n[nH]c(c1)C1CC1)C
• Canonical SMILES: Cc1ccc(s1)c1n[nH]c(c1)C(=O)N(Cc1n[nH]c(c1)C1CC1)C
• InChI: InChI=1S/C17H19N5OS/c1-10-3-6-16(24-10)14-8-15(21-20-14)17(23)22(2)9-12-7-13(19-18-12)11-4-5-11/h3,6-8,11H,4-5,9H2,1-2H3,(H,18,19)(H,20,21)
• InChIKey: KNHKWYZCBWOAFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.962539
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.6846957
• LogD (pH = 7.4): 2.6735249
• Log P: 2.6849675
• Molar Refractivity: 95.326 cm^3
• Polarizability: 36.15706 Å^3
• Polar Surface Area: 77.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.46
• LOG S: -2.94
• Polar Surface Area: 77.67 Å^2
• Rotatable Bonds: 5