4-{4-[4-(3-methoxyphenyl)-1H-pyrazol-5-yl]piperidine-1-carbonyl}pyridin-2-amine

• ChemBase ID: 758964
• Molecular Formular: C21H23N5O2
• Molecular Mass: 377.43962
• Monoisotopic Mass: 377.185175
• SMILES: c1(c([nH]nc1)C1CCN(C(=O)c2cc(ncc2)N)CC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1cn[nH]c1C1CCN(CC1)C(=O)c1ccnc(c1)N
• InChI: InChI=1S/C21H23N5O2/c1-28-17-4-2-3-15(11-17)18-13-24-25-20(18)14-6-9-26(10-7-14)21(27)16-5-8-23-19(22)12-16/h2-5,8,11-14H,6-7,9-10H2,1H3,(H2,22,23)(H,24,25)
• InChIKey: GTWBLOUFUOXDRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.060724
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.6043661
• LogD (pH = 7.4): 1.7242885
• Log P: 1.7260721
• Molar Refractivity: 109.8137 cm^3
• Polarizability: 41.748535 Å^3
• Polar Surface Area: 97.13 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: 1.74
• LOG S: -3.44
• Polar Surface Area: 97.13 Å^2
• Rotatable Bonds: 4