1-[5-(1,5-dimethyl-1H-pyrazol-4-yl)-1H-pyrazole-3-carbonyl]-4-(4-ethyl-1H-pyrazol-5-yl)piperidine

• ChemBase ID: 579236
• Molecular Formular: C19H25N7O
• Molecular Mass: 367.4481
• Monoisotopic Mass: 367.21205846
• SMILES: c1(c2cc(n[nH]2)C(=O)N2CCC(c3c(cn[nH]3)CC)CC2)c(n(nc1)C)C
• Canonical SMILES: CCc1cn[nH]c1C1CCN(CC1)C(=O)c1n[nH]c(c1)c1cnn(c1C)C
• InChI: InChI=1S/C19H25N7O/c1-4-13-10-20-24-18(13)14-5-7-26(8-6-14)19(27)17-9-16(22-23-17)15-11-21-25(3)12(15)2/h9-11,14H,4-8H2,1-3H3,(H,20,24)(H,22,23)
• InChIKey: XBQLNAVJVKNGQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[5-(1,5-dimethyl-1H-pyrazol-4-yl)-1H-pyrazole-3-carbonyl]-4-(4-ethyl-1H-pyrazol-5-yl)piperidine
• IUPAC Traditional name: 1-[5-(1,5-dimethylpyrazol-4-yl)-1H-pyrazole-3-carbonyl]-4-(4-ethyl-2H-pyrazol-3-yl)piperidine
• Synonyms: 5-{[4-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]carbonyl}-1',5'-dimethyl-1'H,2H-3,4'-bipyrazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.706658
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5310384
• LogD (pH = 7.4): 1.5292419
• Log P: 1.5313311
• Molar Refractivity: 117.3817 cm^3
• Polarizability: 39.74549 Å^3
• Polar Surface Area: 95.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.49
• LOG S: -2.3
• Polar Surface Area: 95.49 Å^2
• Rotatable Bonds: 4