4-(2-methyl-1H-imidazol-1-yl)-1-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)piperidine-4-carboxylic acid

• ChemBase ID: 715040
• Molecular Formular: C18H23N5O3
• Molecular Mass: 357.40692
• Monoisotopic Mass: 357.18008962
• SMILES: c1(n[nH]c2c1CCCC2)C(=O)N1CCC(n2c(ncc2)C)(C(=O)O)CC1
• Canonical SMILES: OC(=O)C1(CCN(CC1)C(=O)c1n[nH]c2c1CCCC2)n1ccnc1C
• InChI: InChI=1S/C18H23N5O3/c1-12-19-8-11-23(12)18(17(25)26)6-9-22(10-7-18)16(24)15-13-4-2-3-5-14(13)20-21-15/h8,11H,2-7,9-10H2,1H3,(H,20,21)(H,25,26)
• InChIKey: MLICBWYFTBXZQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-methyl-1H-imidazol-1-yl)-1-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 4-(2-methylimidazol-1-yl)-1-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)piperidine-4-carboxylic acid
• Synonyms: 4-(2-methyl-1H-imidazol-1-yl)-1-(4,5,6,7-tetrahydro-1H-indazol-3-ylcarbonyl)piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Polarizability: 35.552505 Å^3
• Polar Surface Area: 104.11 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 3.3668618
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.38500097
• LogD (pH = 7.4): -0.7265999
• Log P: -0.37589115
• Molar Refractivity: 95.6965 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 104.11 Å^2
• Rotatable Bonds: 3
• H Acceptors: 5
• H Donor: 2
• Log P: -0.13
• LOG S: -3.0