N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-N-methyl-3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase ID: 852055
• 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]c2c1CCC2)C
• Canonical SMILES: CN(C(=O)c1[nH]nc(c1)c1cccn1C)Cc1n[nH]c2c1CCC2
• InChI: InChI=1S/C17H20N6O/c1-22-8-4-7-16(22)13-9-14(20-19-13)17(24)23(2)10-15-11-5-3-6-12(11)18-21-15/h4,7-9H,3,5-6,10H2,1-2H3,(H,18,21)(H,19,20)
• InChIKey: NHAKTFJHGDGVRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-N-methyl-3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-N-methyl-5-(1-methylpyrrol-2-yl)-2H-pyrazole-3-carboxamide
• Synonyms: N-methyl-3-(1-methyl-1H-pyrrol-2-yl)-N-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.345478
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.633786
• LogD (pH = 7.4): 1.6291912
• Log P: 1.6339686
• Molar Refractivity: 93.4824 cm^3
• Polarizability: 35.108532 Å^3
• Polar Surface Area: 82.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.38
• LOG S: -1.89
• Polar Surface Area: 82.6 Å^2
• Rotatable Bonds: 4