N-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-1-[3-(1H-pyrazol-1-yl)propyl]piperidine-2-carboxamide

• ChemBase ID: 655153
• Molecular Formular: C23H30N6O
• Molecular Mass: 406.5239
• Monoisotopic Mass: 406.24810961
• SMILES: n1(nc(cc1C)C)c1ccc(NC(=O)C2N(CCCn3nccc3)CCCC2)cc1
• Canonical SMILES: O=C(C1CCCCN1CCCn1cccn1)Nc1ccc(cc1)n1nc(cc1C)C
• InChI: InChI=1S/C23H30N6O/c1-18-17-19(2)29(26-18)21-10-8-20(9-11-21)25-23(30)22-7-3-4-13-27(22)14-6-16-28-15-5-12-24-28/h5,8-12,15,17,22H,3-4,6-7,13-14,16H2,1-2H3,(H,25,30)
• InChIKey: OMJHYCVNKAQONC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-1-[3-(1H-pyrazol-1-yl)propyl]piperidine-2-carboxamide
• IUPAC Traditional name: N-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-1-[3-(pyrazol-1-yl)propyl]piperidine-2-carboxamide
• Synonyms: N-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-1-[3-(1H-pyrazol-1-yl)propyl]-2-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.383302
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.39126018
• LogD (pH = 7.4): 2.157928
• Log P: 2.8710678
• Molar Refractivity: 132.198 cm^3
• Polarizability: 45.820923 Å^3
• Polar Surface Area: 67.98 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.76
• LOG S: -5.68
• Polar Surface Area: 67.98 Å^2
• Rotatable Bonds: 7