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

• ChemBase ID: 367833
• Molecular Formular: C25H34N6O
• Molecular Mass: 434.57706
• Monoisotopic Mass: 434.27940974
• SMILES: n1(nc(cc1C)C)c1ccc(NC(=O)C2N(Cc3c(nn(c3)CCC)C)CCCC2)cc1
• Canonical SMILES: CCCn1nc(c(c1)CN1CCCCC1C(=O)Nc1ccc(cc1)n1nc(cc1C)C)C
• InChI: InChI=1S/C25H34N6O/c1-5-13-30-17-21(20(4)28-30)16-29-14-7-6-8-24(29)25(32)26-22-9-11-23(12-10-22)31-19(3)15-18(2)27-31/h9-12,15,17,24H,5-8,13-14,16H2,1-4H3,(H,26,32)
• InChIKey: MOJPJAFZKZFUAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 14.382804
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2370234
• LogD (pH = 7.4): 3.5999405
• Log P: 3.7445607
• Molar Refractivity: 141.7203 cm^3
• Polarizability: 49.42229 Å^3
• Polar Surface Area: 67.98 Å^2
• Rotatable Bonds: 7

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 4.48
• LOG S: -6.29
• Polar Surface Area: 67.98 Å^2
• Rotatable Bonds: 5