1-ethyl-3-(2-methylpropyl)-N-[1-(pyridin-3-ylmethyl)piperidin-3-yl]-1H-pyrazole-5-carboxamide

• ChemBase ID: 608184
• Molecular Formular: C21H31N5O
• Molecular Mass: 369.50374
• Monoisotopic Mass: 369.25286064
• SMILES: c1(n(nc(c1)CC(C)C)CC)C(=O)NC1CN(Cc2cnccc2)CCC1
• Canonical SMILES: CCn1nc(cc1C(=O)NC1CCCN(C1)Cc1cccnc1)CC(C)C
• InChI: InChI=1S/C21H31N5O/c1-4-26-20(12-19(24-26)11-16(2)3)21(27)23-18-8-6-10-25(15-18)14-17-7-5-9-22-13-17/h5,7,9,12-13,16,18H,4,6,8,10-11,14-15H2,1-3H3,(H,23,27)
• InChIKey: WHFWQDSXJZBEGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-3-(2-methylpropyl)-N-[1-(pyridin-3-ylmethyl)piperidin-3-yl]-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: 2-ethyl-5-(2-methylpropyl)-N-[1-(pyridin-3-ylmethyl)piperidin-3-yl]pyrazole-3-carboxamide
• Synonyms: 1-ethyl-3-isobutyl-N-[1-(3-pyridinylmethyl)-3-piperidinyl]-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.51182
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.50940573
• LogD (pH = 7.4): 2.0534778
• Log P: 2.3067348
• Molar Refractivity: 119.6166 cm^3
• Polarizability: 41.40312 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.64
• LOG S: -2.0
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 7