3-(3-fluorophenyl)-N-(piperidin-4-yl)-N-(pyridin-3-ylmethyl)-1H-pyrazole-4-carboxamide

• ChemBase ID: 712307
• Molecular Formular: C21H22FN5O
• Molecular Mass: 379.4306832
• Monoisotopic Mass: 379.18083857
• SMILES: c1(C(=O)N(Cc2cnccc2)C2CCNCC2)c(n[nH]c1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1n[nH]cc1C(=O)N(C1CCNCC1)Cc1cccnc1
• InChI: InChI=1S/C21H22FN5O/c22-17-5-1-4-16(11-17)20-19(13-25-26-20)21(28)27(18-6-9-23-10-7-18)14-15-3-2-8-24-12-15/h1-5,8,11-13,18,23H,6-7,9-10,14H2,(H,25,26)
• InChIKey: CEJJNWGULRQTMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-fluorophenyl)-N-(piperidin-4-yl)-N-(pyridin-3-ylmethyl)-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: 3-(3-fluorophenyl)-N-(piperidin-4-yl)-N-(pyridin-3-ylmethyl)-1H-pyrazole-4-carboxamide
• Synonyms: 3-(3-fluorophenyl)-N-4-piperidinyl-N-(3-pyridinylmethyl)-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.631584
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.390646
• LogD (pH = 7.4): -0.63420707
• Log P: 1.4703493
• Molar Refractivity: 106.2099 cm^3
• Polarizability: 41.11352 Å^3
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.07
• LOG S: -1.58
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 5