N-[2-(1-methylpiperidin-3-yl)ethyl]-3-(pyridin-4-yl)-1H-pyrazole-5-carboxamide

• ChemBase ID: 550337
• Molecular Formular: C17H23N5O
• Molecular Mass: 313.39742
• Monoisotopic Mass: 313.19026038
• SMILES: c1(cc(n[nH]1)c1ccncc1)C(=O)NCCC1CN(CCC1)C
• Canonical SMILES: CN1CCCC(C1)CCNC(=O)c1[nH]nc(c1)c1ccncc1
• InChI: InChI=1S/C17H23N5O/c1-22-10-2-3-13(12-22)4-9-19-17(23)16-11-15(20-21-16)14-5-7-18-8-6-14/h5-8,11,13H,2-4,9-10,12H2,1H3,(H,19,23)(H,20,21)
• InChIKey: KJPLEVCDFFFSTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1-methylpiperidin-3-yl)ethyl]-3-(pyridin-4-yl)-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-[2-(1-methylpiperidin-3-yl)ethyl]-5-(pyridin-4-yl)-2H-pyrazole-3-carboxamide
• Synonyms: N-[2-(1-methylpiperidin-3-yl)ethyl]-3-pyridin-4-yl-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.072758
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.347038
• LogD (pH = 7.4): -0.9823143
• Log P: 0.31223658
• Molar Refractivity: 91.0754 cm^3
• Polarizability: 35.56222 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: 0.18
• LOG S: -2.95
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 5