1-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-4-(2-methyl-1H-imidazol-1-yl)piperidine-4-carboxylic acid

• ChemBase ID: 536116
• Molecular Formular: C18H25N5O3
• Molecular Mass: 359.4228
• Monoisotopic Mass: 359.19573969
• SMILES: C1(n2c(ncc2)C)(C(=O)O)CCN(C(=O)CCc2n[nH]c(c2C)C)CC1
• Canonical SMILES: O=C(N1CCC(CC1)(C(=O)O)n1ccnc1C)CCc1n[nH]c(c1C)C
• InChI: InChI=1S/C18H25N5O3/c1-12-13(2)20-21-15(12)4-5-16(24)22-9-6-18(7-10-22,17(25)26)23-11-8-19-14(23)3/h8,11H,4-7,9-10H2,1-3H3,(H,20,21)(H,25,26)
• InChIKey: OACSDMSFJUYFKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-4-(2-methyl-1H-imidazol-1-yl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-4-(2-methylimidazol-1-yl)piperidine-4-carboxylic acid
• Synonyms: 1-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-4-(2-methyl-1H-imidazol-1-yl)piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.587932
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.9741672
• LogD (pH = 7.4): -1.3165048
• Log P: -0.9636151
• Molar Refractivity: 96.9743 cm^3
• Polarizability: 36.463905 Å^3
• Polar Surface Area: 104.11 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.82
• LOG S: -2.52
• Polar Surface Area: 104.11 Å^2
• Rotatable Bonds: 5