3-{4-[4-(3-methylphenyl)-1H-pyrazol-5-yl]piperidine-1-carbonyl}-1H-pyrazol-5-amine

• ChemBase ID: 837675
• Molecular Formular: C19H22N6O
• Molecular Mass: 350.41758
• Monoisotopic Mass: 350.18550935
• SMILES: c1(cc([nH]n1)N)C(=O)N1CCC(c2c(c3cc(ccc3)C)cn[nH]2)CC1
• Canonical SMILES: Cc1cccc(c1)c1cn[nH]c1C1CCN(CC1)C(=O)c1n[nH]c(c1)N
• InChI: InChI=1S/C19H22N6O/c1-12-3-2-4-14(9-12)15-11-21-24-18(15)13-5-7-25(8-6-13)19(26)16-10-17(20)23-22-16/h2-4,9-11,13H,5-8H2,1H3,(H,21,24)(H3,20,22,23)
• InChIKey: NQZSXPOEYDUVBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{4-[4-(3-methylphenyl)-1H-pyrazol-5-yl]piperidine-1-carbonyl}-1H-pyrazol-5-amine
• IUPAC Traditional name: 5-{4-[4-(3-methylphenyl)-2H-pyrazol-3-yl]piperidine-1-carbonyl}-2H-pyrazol-3-amine
• Synonyms: 3-({4-[4-(3-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}carbonyl)-1H-pyrazol-5-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.667622
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.7995704
• LogD (pH = 7.4): 1.7994746
• Log P: 1.7997049
• Molar Refractivity: 102.8038 cm^3
• Polarizability: 38.704285 Å^3
• Polar Surface Area: 103.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.09
• LOG S: -2.69
• Polar Surface Area: 103.69 Å^2
• Rotatable Bonds: 3