1-(3-cyclopropyl-1H-pyrazole-5-carbonyl)-3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidine

• ChemBase ID: 492697
• Molecular Formular: C18H25N5O2
• Molecular Mass: 343.4234
• Monoisotopic Mass: 343.20082507
• SMILES: c1(C(=O)N2CC(c3n(ccn3)CCOC)CCC2)cc(n[nH]1)C1CC1
• Canonical SMILES: COCCn1ccnc1C1CCCN(C1)C(=O)c1[nH]nc(c1)C1CC1
• InChI: InChI=1S/C18H25N5O2/c1-25-10-9-22-8-6-19-17(22)14-3-2-7-23(12-14)18(24)16-11-15(20-21-16)13-4-5-13/h6,8,11,13-14H,2-5,7,9-10,12H2,1H3,(H,20,21)
• InChIKey: PCDDEDRTWPVCQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-cyclopropyl-1H-pyrazole-5-carbonyl)-3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidine
• IUPAC Traditional name: 1-(5-cyclopropyl-2H-pyrazole-3-carbonyl)-3-[1-(2-methoxyethyl)imidazol-2-yl]piperidine
• Synonyms: 1-[(3-cyclopropyl-1H-pyrazol-5-yl)carbonyl]-3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.687083
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.35477513
• LogD (pH = 7.4): 0.9834902
• Log P: 1.0134946
• Molar Refractivity: 95.4633 cm^3
• Polarizability: 35.747963 Å^3
• Polar Surface Area: 76.04 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.41
• LOG S: -2.66
• Polar Surface Area: 76.04 Å^2
• Rotatable Bonds: 6