N-{1-[1-(1-methyl-3-propyl-1H-pyrazole-5-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl}cyclopropanecarboxamide

• ChemBase ID: 764078
• Molecular Formular: C20H28N6O2
• Molecular Mass: 384.47532
• Monoisotopic Mass: 384.22737417
• SMILES: c1(n(nc(c1)CCC)C)C(=O)N1CCC(n2c(NC(=O)C3CC3)ccn2)CC1
• Canonical SMILES: CCCc1nn(c(c1)C(=O)N1CCC(CC1)n1nccc1NC(=O)C1CC1)C
• InChI: InChI=1S/C20H28N6O2/c1-3-4-15-13-17(24(2)23-15)20(28)25-11-8-16(9-12-25)26-18(7-10-21-26)22-19(27)14-5-6-14/h7,10,13-14,16H,3-6,8-9,11-12H2,1-2H3,(H,22,27)
• InChIKey: FGMZEKWCBMFYOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[1-(1-methyl-3-propyl-1H-pyrazole-5-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl}cyclopropanecarboxamide
• IUPAC Traditional name: N-{2-[1-(2-methyl-5-propylpyrazole-3-carbonyl)piperidin-4-yl]pyrazol-3-yl}cyclopropanecarboxamide
• Synonyms: N-(1-{1-[(1-methyl-3-propyl-1H-pyrazol-5-yl)carbonyl]-4-piperidinyl}-1H-pyrazol-5-yl)cyclopropanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.441411
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2399507
• LogD (pH = 7.4): 1.2401118
• Log P: 1.2401142
• Molar Refractivity: 129.47 cm^3
• Polarizability: 39.940105 Å^3
• Polar Surface Area: 85.05 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.47
• LOG S: -6.65
• Polar Surface Area: 85.05 Å^2
• Rotatable Bonds: 4