3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-[3-(1-methyl-1H-imidazole-2-carbonyl)piperidin-1-yl]propan-1-one

• ChemBase ID: 456663
• Molecular Formular: C18H25N5O2
• Molecular Mass: 343.4234
• Monoisotopic Mass: 343.20082507
• SMILES: c1(C(=O)C2CN(C(=O)CCc3n[nH]c(c3C)C)CCC2)n(ccn1)C
• Canonical SMILES: O=C(N1CCCC(C1)C(=O)c1nccn1C)CCc1n[nH]c(c1C)C
• InChI: InChI=1S/C18H25N5O2/c1-12-13(2)20-21-15(12)6-7-16(24)23-9-4-5-14(11-23)17(25)18-19-8-10-22(18)3/h8,10,14H,4-7,9,11H2,1-3H3,(H,20,21)
• InChIKey: LIOPFEHRHWCWMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-[3-(1-methyl-1H-imidazole-2-carbonyl)piperidin-1-yl]propan-1-one
• IUPAC Traditional name: 3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-[3-(1-methylimidazole-2-carbonyl)piperidin-1-yl]propan-1-one
• Synonyms: {1-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-3-piperidinyl}(1-methyl-1H-imidazol-2-yl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.414182
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.036633
• LogD (pH = 7.4): 1.0528517
• Log P: 1.053063
• Molar Refractivity: 96.4104 cm^3
• Polarizability: 35.975616 Å^3
• Polar Surface Area: 83.88 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.95
• LOG S: -2.52
• Polar Surface Area: 83.88 Å^2
• Rotatable Bonds: 5