5-cyclopropyl-N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-3-methyl-1H-pyrazole-4-carboxamide

• ChemBase ID: 465768
• Molecular Formular: C16H26N4O2
• Molecular Mass: 306.40324
• Monoisotopic Mass: 306.20557609
• SMILES: c1(c([nH]nc1C)C1CC1)C(=O)NCCN1C(CO)CCCC1
• Canonical SMILES: OCC1CCCCN1CCNC(=O)c1c(C)n[nH]c1C1CC1
• InChI: InChI=1S/C16H26N4O2/c1-11-14(15(19-18-11)12-5-6-12)16(22)17-7-9-20-8-3-2-4-13(20)10-21/h12-13,21H,2-10H2,1H3,(H,17,22)(H,18,19)
• InChIKey: WIZMAUBUKGWAEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-cyclopropyl-N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-3-methyl-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: 3-cyclopropyl-N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-5-methyl-2H-pyrazole-4-carboxamide
• Synonyms: 5-cyclopropyl-N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-3-methyl-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.995558
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.090136
• LogD (pH = 7.4): -0.32977766
• Log P: 0.3451227
• Molar Refractivity: 86.7787 cm^3
• Polarizability: 32.622524 Å^3
• Polar Surface Area: 81.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.45
• LOG S: -2.67
• Polar Surface Area: 81.25 Å^2
• Rotatable Bonds: 6