4-[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]-1-[3-(1H-pyrazol-5-yl)phenyl]piperidine

• ChemBase ID: 523935
• Molecular Formular: C23H30N6
• Molecular Mass: 390.5245
• Monoisotopic Mass: 390.25319499
• SMILES: n1(nc(cc1C)C)C1CN(C2CCN(c3cc(c4[nH]ncc4)ccc3)CC2)CC1
• Canonical SMILES: Cc1nn(c(c1)C)C1CCN(C1)C1CCN(CC1)c1cccc(c1)c1ccn[nH]1
• InChI: InChI=1S/C23H30N6/c1-17-14-18(2)29(26-17)22-9-13-28(16-22)20-7-11-27(12-8-20)21-5-3-4-19(15-21)23-6-10-24-25-23/h3-6,10,14-15,20,22H,7-9,11-13,16H2,1-2H3,(H,24,25)
• InChIKey: HYVLTZKZQKANKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.999351
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.8578754
• LogD (pH = 7.4): 0.557023
• Log P: 2.4882205
• Molar Refractivity: 129.939 cm^3
• Polarizability: 45.732414 Å^3
• Polar Surface Area: 52.98 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.12
• LOG S: -3.7
• Polar Surface Area: 52.98 Å^2
• Rotatable Bonds: 4