3-(5-methylfuran-2-yl)-N-(piperidin-4-yl)-N-(pyridin-3-ylmethyl)-1H-pyrazole-5-carboxamide

• ChemBase ID: 661250
• Molecular Formular: C20H23N5O2
• Molecular Mass: 365.42892
• Monoisotopic Mass: 365.185175
• SMILES: c1(C(=O)N(Cc2cnccc2)C2CCNCC2)cc(n[nH]1)c1oc(cc1)C
• Canonical SMILES: Cc1ccc(o1)c1n[nH]c(c1)C(=O)N(C1CCNCC1)Cc1cccnc1
• InChI: InChI=1S/C20H23N5O2/c1-14-4-5-19(27-14)17-11-18(24-23-17)20(26)25(16-6-9-21-10-7-16)13-15-3-2-8-22-12-15/h2-5,8,11-12,16,21H,6-7,9-10,13H2,1H3,(H,23,24)
• InChIKey: BLFYHWBHOZFVEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-methylfuran-2-yl)-N-(piperidin-4-yl)-N-(pyridin-3-ylmethyl)-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: 5-(5-methylfuran-2-yl)-N-(piperidin-4-yl)-N-(pyridin-3-ylmethyl)-2H-pyrazole-3-carboxamide
• Synonyms: 3-(5-methyl-2-furyl)-N-4-piperidinyl-N-(3-pyridinylmethyl)-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.639738
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.3451018
• LogD (pH = 7.4): -1.4954894
• Log P: -0.4653864
• Molar Refractivity: 103.4116 cm^3
• Polarizability: 40.10631 Å^3
• Polar Surface Area: 87.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.5
• LOG S: -0.99
• Polar Surface Area: 87.05 Å^2
• Rotatable Bonds: 5