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

• ChemBase ID: 358650
• Molecular Formular: C17H20N6O
• Molecular Mass: 324.3803
• Monoisotopic Mass: 324.16985929
• SMILES: c1(cc(n[nH]1)c1n(ccc1)C)C(=O)N(Cc1n[nH]c(c1)C1CC1)C
• Canonical SMILES: CN(C(=O)c1[nH]nc(c1)c1cccn1C)Cc1n[nH]c(c1)C1CC1
• InChI: InChI=1S/C17H20N6O/c1-22-7-3-4-16(22)14-9-15(21-20-14)17(24)23(2)10-12-8-13(19-18-12)11-5-6-11/h3-4,7-9,11H,5-6,10H2,1-2H3,(H,18,19)(H,20,21)
• InChIKey: XRSXAVWFERRQKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.345479
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.4853277
• LogD (pH = 7.4): 1.4807426
• Log P: 1.48552
• Molar Refractivity: 92.9128 cm^3
• Polarizability: 35.18592 Å^3
• Polar Surface Area: 82.6 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: 0.31
• LOG S: -3.14
• Polar Surface Area: 82.6 Å^2
• Rotatable Bonds: 5