1-(3-cyclopropyl-1H-pyrazole-5-carbonyl)-4-(2-methyl-1H-imidazol-1-yl)piperidine-4-carboxylic acid

• ChemBase ID: 600510
• Molecular Formular: C17H21N5O3
• Molecular Mass: 343.38034
• Monoisotopic Mass: 343.16443956
• SMILES: c1(cc(n[nH]1)C1CC1)C(=O)N1CCC(n2c(ncc2)C)(C(=O)O)CC1
• Canonical SMILES: O=C(c1[nH]nc(c1)C1CC1)N1CCC(CC1)(C(=O)O)n1ccnc1C
• InChI: InChI=1S/C17H21N5O3/c1-11-18-6-9-22(11)17(16(24)25)4-7-21(8-5-17)15(23)14-10-13(19-20-14)12-2-3-12/h6,9-10,12H,2-5,7-8H2,1H3,(H,19,20)(H,24,25)
• InChIKey: BPKBKLVFIRVRBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.3387454
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.1565585
• LogD (pH = 7.4): -1.4999442
• Log P: -1.148199
• Molar Refractivity: 90.423 cm^3
• Polarizability: 33.79477 Å^3
• Polar Surface Area: 104.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.76
• LOG S: -2.37
• Polar Surface Area: 104.11 Å^2
• Rotatable Bonds: 4